3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione

C100H99Cl4N19O21S8 — CID 159528095

IUPAC3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione
SMILESCCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CN(C)CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H28ClN5O5S2.C26H26ClN5O6S2.C24H24ClN5O5S2.C23H21ClN4O5S2/c28-23-7-9-25(39-23)40(37,38)17-20(34)14-18-4-8-24(30-16-18)33-26(35)21-6-5-19(15-22(21)31-27(33)36)29-10-13-32-11-2-1-3-12-32;27-22-4-6-24(39-22)40(36,37)16-19(33)13-17-1-5-23(29-15-17)32-25(34)20-3-2-18(14-21(20)30-26(32)35)28-7-8-31-9-11-38-12-10-31;1-29(2)10-9-26-16-4-5-18-19(12-16)28-24(33)30(23(18)32)21-7-3-15(13-27-21)11-17(31)14-37(34,35)22-8-6-20(25)36-22;1-2-9-25-15-4-5-17-18(11-15)27-23(31)28(22(17)30)20-7-3-14(12-26-20)10-16(29)13-35(32,33)21-8-6-19(24)34-21/h4-9,15-16,29H,1-3,10-14,17H2,(H,31,36);1-6,14-15,28H,7-13,16H2,(H,30,35);3-8,12-13,26H,9-11,14H2,1-2H3,(H,28,33);3-8,11-12,25H,2,9-10,13H2,1H3,(H,27,31)
InChIKeyMCQFOFMGSFDAKT-UHFFFAOYSA-N
MW2301.35 g/mol
LogP10.93
Rot. Bonds39

About 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione

3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione (PubChem CID 159528095) has the molecular formula C100H99Cl4N19O21S8 and a molecular weight of 2301.35 g/mol. Its IUPAC name is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione
PubChem CID159528095
Molecular FormulaC100H99Cl4N19O21S8
Molecular Weight2301.35 g/mol
Exact Mass2297.38
IUPAC Name3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione
SMILESCCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CN(C)CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H28ClN5O5S2.C26H26ClN5O6S2.C24H24ClN5O5S2.C23H21ClN4O5S2/c28-23-7-9-25(39-23)40(37,38)17-20(34)14-18-4-8-24(30-16-18)33-26(35)21-6-5-19(15-22(21)31-27(33)36)29-10-13-32-11-2-1-3-12-32;27-22-4-6-24(39-22)40(36,37)16-19(33)13-17-1-5-23(29-15-17)32-25(34)20-3-2-18(14-21(20)30-26(32)35)28-7-8-31-9-11-38-12-10-31;1-29(2)10-9-26-16-4-5-18-19(12-16)28-24(33)30(23(18)32)21-7-3-15(13-27-21)11-17(31)14-37(34,35)22-8-6-20(25)36-22;1-2-9-25-15-4-5-17-18(11-15)27-23(31)28(22(17)30)20-7-3-14(12-26-20)10-16(29)13-35(32,33)21-8-6-19(24)34-21/h4-9,15-16,29H,1-3,10-14,17H2,(H,31,36);1-6,14-15,28H,7-13,16H2,(H,30,35);3-8,12-13,26H,9-11,14H2,1-2H3,(H,28,33);3-8,11-12,25H,2,9-10,13H2,1H3,(H,27,31)
InChIKeyMCQFOFMGSFDAKT-UHFFFAOYSA-N
XLogP10.93
TPSA542.91 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds39
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002301.35
LogP ≤ 510.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione (CID 159528095) is 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione is CCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.CN(C)CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)[nH]c2c1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2c(=O)[nH]c3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione?
The InChIKey is MCQFOFMGSFDAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5S2.C26H26ClN5O6S2.C24H24ClN5O5S2.C23H21ClN4O5S2/c28-23-7-9-25(39-23)40(37,38)17-20(34)14-18-4-8-24(30-16-18)33-26(35)21-6-5-19(15-22(21)31-27(33)36)29-10-13-32-11-2-1-3-12-32;27-22-4-6-24(39-22)40(36,37)16-19(33)13-17-1-5-23(29-15-17)32-25(34)20-3-2-18(14-21(20)30-26(32)35)28-7-8-31-9-11-38-12-10-31;1-29(2)10-9-26-16-4-5-18-19(12-16)28-24(33)30(23(18)32)21-7-3-15(13-27-21)11-17(31)14-37(34,35)22-8-6-20(25)36-22;1-2-9-25-15-4-5-17-18(11-15)27-23(31)28(22(17)30)20-7-3-14(12-26-20)10-16(29)13-35(32,33)21-8-6-19(24)34-21/h4-9,15-16,29H,1-3,10-14,17H2,(H,31,36);1-6,14-15,28H,7-13,16H2,(H,30,35);3-8,12-13,26H,9-11,14H2,1-2H3,(H,28,33);3-8,11-12,25H,2,9-10,13H2,1H3,(H,27,31).
What are the key properties of 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione?
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione has a molecular weight of 2301.35 g/mol, XLogP of 10.93, 39 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-[2-(dimethylamino)ethylamino]-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-morpholin-4-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(2-piperidin-1-ylethylamino)-1H-quinazoline-2,4-dione;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(propylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159528095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).