ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate

C86H84N14O23S12 — CID 160529965

About ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate

ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate (PubChem CID 160529965) has the molecular formula C86H84N14O23S12 and a molecular weight of 2066.50 g/mol. Its IUPAC name is ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate
• PubChem CID: 160529965
• Molecular Formula: C86H84N14O23S12
• Molecular Weight: 2066.50 g/mol
• Exact Mass: 2064.25
• IUPAC Name: ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate
• SMILES: CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2c(s1)CCN(S(C)(=O)=O)C2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2c(s1)N(S(C)(=O)=O)CCC2.CNC(=O)CCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.COC(=O)CCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.COC(=O)CCCCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C19H18N2O4S2.C17H19N3O6S3.C17H15N3O3S2.C17H14N2O4S2.C16H18N4O6S3/c1-25-16(23)9-5-3-7-14(22)12-10-11-26-18(12)21-17(24)19-20-13-6-2-4-8-15(13)27-19;1-3-26-17(23)19-14(21)11-5-7-27-16(11)18-15(22)13-8-10-9-20(29(2,24)25)6-4-12(10)28-13;1-18-14(22)7-6-12(21)10-8-9-24-16(10)20-15(23)17-19-11-4-2-3-5-13(11)25-17;1-23-14(21)7-6-12(20)10-8-9-24-16(10)19-15(22)17-18-11-4-2-3-5-13(11)25-17;1-3-26-16(23)19-11(21)9-6-8-27-13(9)18-12(22)14-17-10-5-4-7-20(15(10)28-14)29(2,24)25/h2,4,6,8,10-11H,3,5,7,9H2,1H3,(H,21,24);5,7-8H,3-4,6,9H2,1-2H3,(H,18,22)(H,19,21,23);2-5,8-9H,6-7H2,1H3,(H,18,22)(H,20,23);2-5,8-9H,6-7H2,1H3,(H,19,22);6,8H,3-5,7H2,1-2H3,(H,18,22)(H,19,21,23)
• InChIKey: QVKIHLXCEVVVPE-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 515.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.50
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate?

The IUPAC name of ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate (CID 160529965) is ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate.

What is the SMILES notation for ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate?

The canonical SMILES for ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2c(s1)CCN(S(C)(=O)=O)C2.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2c(s1)N(S(C)(=O)=O)CCC2.CNC(=O)CCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.COC(=O)CCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.COC(=O)CCCCC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.

What is the InChIKey of ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate?

The InChIKey is QVKIHLXCEVVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2.C17H19N3O6S3.C17H15N3O3S2.C17H14N2O4S2.C16H18N4O6S3/c1-25-16(23)9-5-3-7-14(22)12-10-11-26-18(12)21-17(24)19-20-13-6-2-4-8-15(13)27-19;1-3-26-17(23)19-14(21)11-5-7-27-16(11)18-15(22)13-8-10-9-20(29(2,24)25)6-4-12(10)28-13;1-18-14(22)7-6-12(21)10-8-9-24-16(10)20-15(23)17-19-11-4-2-3-5-13(11)25-17;1-23-14(21)7-6-12(20)10-8-9-24-16(10)19-15(22)17-18-11-4-2-3-5-13(11)25-17;1-3-26-16(23)19-11(21)9-6-8-27-13(9)18-12(22)14-17-10-5-4-7-20(15(10)28-14)29(2,24)25/h2,4,6,8,10-11H,3,5,7,9H2,1H3,(H,21,24);5,7-8H,3-4,6,9H2,1-2H3,(H,18,22)(H,19,21,23);2-5,8-9H,6-7H2,1H3,(H,18,22)(H,20,23);2-5,8-9H,6-7H2,1H3,(H,19,22);6,8H,3-5,7H2,1-2H3,(H,18,22)(H,19,21,23).

What are the key properties of ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate?

ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate has a molecular weight of 2066.50 g/mol, XLogP of 15.91, 30 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[(4-methylsulfonyl-6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl]carbamate;N-[3-[4-(methylamino)-4-oxobutanoyl]thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;methyl 4-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-4-oxobutanoate;methyl 6-[2-(1,3-benzothiazole-2-carbonylamino)thiophen-3-yl]-6-oxohexanoate is sourced from PubChem (CID 160529965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).