N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

C107H92N16O19S10 — CID 158396088

About N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 158396088) has the molecular formula C107H92N16O19S10 and a molecular weight of 2226.68 g/mol. Its IUPAC name is N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
• PubChem CID: 158396088
• Molecular Formula: C107H92N16O19S10
• Molecular Weight: 2226.68 g/mol
• Exact Mass: 2224.39
• IUPAC Name: N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
• SMILES: CCCC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(Cc1ccccc1)C2.CCOC(=O)NC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCCC2.Cc1ccc(COC(=O)NC(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)cc1.Cc1ccc(COC(=O)NC(=O)c2ccsc2NC(=O)c2nc3cnccc3s2)cc1
• InChI: InChI=1S/C27H25N3O4S2.C22H17N3O4S2.C21H16N4O4S2.C20H19N3O4S2.C17H15N3O3S2/c1-2-34-23(32)14-20(31)24-18-12-13-30(15-17-8-4-3-5-9-17)16-22(18)36-26(24)29-25(33)27-28-19-10-6-7-11-21(19)35-27;1-13-6-8-14(9-7-13)12-29-22(28)25-18(26)15-10-11-30-20(15)24-19(27)21-23-16-4-2-3-5-17(16)31-21;1-12-2-4-13(5-3-12)11-29-21(28)25-17(26)14-7-9-30-19(14)24-18(27)20-23-15-10-22-8-6-16(15)31-20;1-2-27-20(26)23-16(24)15-11-7-3-5-9-13(11)28-18(15)22-17(25)19-21-12-8-4-6-10-14(12)29-19;1-2-5-13(21)19-14(22)10-8-9-24-16(10)20-15(23)17-18-11-6-3-4-7-12(11)25-17/h3-11H,2,12-16H2,1H3,(H,29,33);2-11H,12H2,1H3,(H,24,27)(H,25,26,28);2-10H,11H2,1H3,(H,24,27)(H,25,26,28);4,6,8,10H,2-3,5,7,9H2,1H3,(H,22,25)(H,23,24,26);3-4,6-9H,2,5H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: GXOGGQZDGMITRX-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 481.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.68
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?

The IUPAC name of N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 158396088) is N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.

What is the SMILES notation for N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?

The canonical SMILES for N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is CCCC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(Cc1ccccc1)C2.CCOC(=O)NC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCCC2.Cc1ccc(COC(=O)NC(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)cc1.Cc1ccc(COC(=O)NC(=O)c2ccsc2NC(=O)c2nc3cnccc3s2)cc1.

What is the InChIKey of N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?

The InChIKey is GXOGGQZDGMITRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2.C22H17N3O4S2.C21H16N4O4S2.C20H19N3O4S2.C17H15N3O3S2/c1-2-34-23(32)14-20(31)24-18-12-13-30(15-17-8-4-3-5-9-17)16-22(18)36-26(24)29-25(33)27-28-19-10-6-7-11-21(19)35-27;1-13-6-8-14(9-7-13)12-29-22(28)25-18(26)15-10-11-30-20(15)24-19(27)21-23-16-4-2-3-5-17(16)31-21;1-12-2-4-13(5-3-12)11-29-21(28)25-17(26)14-7-9-30-19(14)24-18(27)20-23-15-10-22-8-6-16(15)31-20;1-2-27-20(26)23-16(24)15-11-7-3-5-9-13(11)28-18(15)22-17(25)19-21-12-8-4-6-10-14(12)29-19;1-2-5-13(21)19-14(22)10-8-9-24-16(10)20-15(23)17-18-11-6-3-4-7-12(11)25-17/h3-11H,2,12-16H2,1H3,(H,29,33);2-11H,12H2,1H3,(H,24,27)(H,25,26,28);2-10H,11H2,1H3,(H,24,27)(H,25,26,28);4,6,8,10H,2-3,5,7,9H2,1H3,(H,22,25)(H,23,24,26);3-4,6-9H,2,5H2,1H3,(H,20,23)(H,19,21,22).

What are the key properties of N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?

N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 2226.68 g/mol, XLogP of 22.71, 27 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butanoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-3-oxopropanoate;ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate;(4-methylphenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 158396088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).