6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide

C110H87BrCl6N22O27S11 — CID 157120071

About 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide

6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide (PubChem CID 157120071) has the molecular formula C110H87BrCl6N22O27S11 and a molecular weight of 2794.39 g/mol. Its IUPAC name is 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide
• PubChem CID: 157120071
• Molecular Formula: C110H87BrCl6N22O27S11
• Molecular Weight: 2794.39 g/mol
• Exact Mass: 2788.04
• IUPAC Name: 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide
• SMILES: C/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)[nH]c3cc2N1.CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1Br.CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1Cl.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCC4CC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H21ClN4O5S2.C22H16ClN5O7S3.C22H18ClN5O5S2.C21H16BrClN4O5S2.C21H16Cl2N4O5S2/c25-20-6-8-22(35-20)36(33,34)13-17(30)9-15-3-7-21(27-12-15)29-23(31)18-5-4-16(26-11-14-1-2-14)10-19(18)28-24(29)32;1-11-25-16-8-15-14(7-17(16)38(34,35)27-11)21(30)28(22(31)26-15)19-4-2-12(9-24-19)6-13(29)10-37(32,33)20-5-3-18(23)36-20;1-25-20(24)13-3-4-15-16(9-13)27-22(31)28(21(15)30)18-6-2-12(10-26-18)8-14(29)11-35(32,33)19-7-5-17(23)34-19;2*1-24-16-8-15-13(7-14(16)22)20(29)27(21(30)26-15)18-4-2-11(9-25-18)6-12(28)10-34(31,32)19-5-3-17(23)33-19/h3-8,10,12,14,26H,1-2,9,11,13H2,(H,28,32);2-5,7-9H,6,10H2,1H3,(H,25,27)(H,26,31);2-7,9-10H,8,11H2,1H3,(H2,24,25)(H,27,31);2*2-5,7-9,24H,6,10H2,1H3,(H,26,30)
• InChIKey: AHWAQDCTHNZFAU-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 727.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 47
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2794.39
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide?

The IUPAC name of 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide (CID 157120071) is 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide.

What is the SMILES notation for 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide?

The canonical SMILES for 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)[nH]c3cc2N1.CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1Br.CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2cc1Cl.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCC4CC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide?

The InChIKey is AHWAQDCTHNZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2.C22H16ClN5O7S3.C22H18ClN5O5S2.C21H16BrClN4O5S2.C21H16Cl2N4O5S2/c25-20-6-8-22(35-20)36(33,34)13-17(30)9-15-3-7-21(27-12-15)29-23(31)18-5-4-16(26-11-14-1-2-14)10-19(18)28-24(29)32;1-11-25-16-8-15-14(7-17(16)38(34,35)27-11)21(30)28(22(31)26-15)19-4-2-12(9-24-19)6-13(29)10-37(32,33)20-5-3-18(23)36-20;1-25-20(24)13-3-4-15-16(9-13)27-22(31)28(21(15)30)18-6-2-12(10-26-18)8-14(29)11-35(32,33)19-7-5-17(23)34-19;2*1-24-16-8-15-13(7-14(16)22)20(29)27(21(30)26-15)18-4-2-11(9-25-18)6-12(28)10-34(31,32)19-5-3-17(23)33-19/h3-8,10,12,14,26H,1-2,9,11,13H2,(H,28,32);2-5,7-9H,6,10H2,1H3,(H,25,27)(H,26,31);2-7,9-10H,8,11H2,1H3,(H2,24,25)(H,27,31);2*2-5,7-9,24H,6,10H2,1H3,(H,26,30).

What are the key properties of 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide?

6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide has a molecular weight of 2794.39 g/mol, XLogP of 13.06, 36 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(methylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylmethylamino)-1H-quinazoline-2,4-dione;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3-methyl-1,1-dioxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazine-7,9-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N'-methyl-2,4-dioxo-1H-quinazoline-7-carboximidamide is sourced from PubChem (CID 157120071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).