N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C57H48N8O6S2 — CID 159414762

About N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 159414762) has the molecular formula C57H48N8O6S2 and a molecular weight of 1005.19 g/mol. Its IUPAC name is N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• PubChem CID: 159414762
• Molecular Formula: C57H48N8O6S2
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.31
• IUPAC Name: N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• SMILES: CNc1c(-c2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)ccc2C)c(=O)c1=O.Cc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1-c1c(NC2CCC2)c(=O)c1=O
• InChI: InChI=1S/C30H26N4O3S.C27H22N4O3S/c1-17-9-10-20(15-22(17)25-26(28(36)27(25)35)33-19-5-4-6-19)34-30(37)29-24(12-14-38-29)32-16-18-11-13-31-23-8-3-2-7-21(18)23;1-15-7-8-17(13-19(15)22-23(28-2)25(33)24(22)32)31-27(34)26-21(10-12-35-26)30-14-16-9-11-29-20-6-4-3-5-18(16)20/h2-3,7-15,19,32-33H,4-6,16H2,1H3,(H,34,37);3-13,28,30H,14H2,1-2H3,(H,31,34)
• InChIKey: LPAHVBUVNAHPQE-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 200.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The IUPAC name of N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 159414762) is N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The canonical SMILES for N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CNc1c(-c2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)ccc2C)c(=O)c1=O.Cc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1-c1c(NC2CCC2)c(=O)c1=O.

What is the InChIKey of N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The InChIKey is LPAHVBUVNAHPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S.C27H22N4O3S/c1-17-9-10-20(15-22(17)25-26(28(36)27(25)35)33-19-5-4-6-19)34-30(37)29-24(12-14-38-29)32-16-18-11-13-31-23-8-3-2-7-21(18)23;1-15-7-8-17(13-19(15)22-23(28-2)25(33)24(22)32)31-27(34)26-21(10-12-35-26)30-14-16-9-11-29-20-6-4-3-5-18(16)20/h2-3,7-15,19,32-33H,4-6,16H2,1H3,(H,34,37);3-13,28,30H,14H2,1-2H3,(H,31,34).

What are the key properties of N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 1005.19 g/mol, XLogP of 10.47, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide;N-[4-methyl-3-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 159414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).