6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide

C29H34N4O4S — CID 73215840

About 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide

6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide (PubChem CID 73215840) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
• PubChem CID: 73215840
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
• SMILES: Cc1ccc(CNC(=O)CCCCCN2C(=O)C3SC=CC3N(CC(=O)N(C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C29H34N4O4S/c1-21-12-14-22(15-13-21)19-30-25(34)11-7-4-8-17-32-28(36)27-24(16-18-38-27)33(29(32)37)20-26(35)31(2)23-9-5-3-6-10-23/h3,5-6,9-10,12-16,18,24,27H,4,7-8,11,17,19-20H2,1-2H3,(H,30,34)
• InChIKey: DUDAXMWQPLPHQA-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?

The IUPAC name of 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide (CID 73215840) is 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide.

What is the SMILES notation for 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?

The canonical SMILES for 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide is Cc1ccc(CNC(=O)CCCCCN2C(=O)C3SC=CC3N(CC(=O)N(C)c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?

The InChIKey is DUDAXMWQPLPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-21-12-14-22(15-13-21)19-30-25(34)11-7-4-8-17-32-28(36)27-24(16-18-38-27)33(29(32)37)20-26(35)31(2)23-9-5-3-6-10-23/h3,5-6,9-10,12-16,18,24,27H,4,7-8,11,17,19-20H2,1-2H3,(H,30,34).

What are the key properties of 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?

6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide has a molecular weight of 534.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-(N-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide is sourced from PubChem (CID 73215840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).