N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

C31H33N3O4S3 — CID 166352678

About N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 166352678) has the molecular formula C31H33N3O4S3 and a molecular weight of 607.82 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
• PubChem CID: 166352678
• Molecular Formula: C31H33N3O4S3
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.16
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
• SMILES: CCc1c(C)sc2nc(SCC(=O)N(c3ccc(C)c(C)c3)C3C=CS(=O)(=O)C3)n(-c3cc(C)ccc3C)c(=O)c12
• InChI: InChI=1S/C31H33N3O4S3/c1-7-25-22(6)40-29-28(25)30(36)34(26-14-18(2)8-9-20(26)4)31(32-29)39-16-27(35)33(24-12-13-41(37,38)17-24)23-11-10-19(3)21(5)15-23/h8-15,24H,7,16-17H2,1-6H3
• InChIKey: MNZCHYZANCSKEX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 89.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (CID 166352678) is N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is CCc1c(C)sc2nc(SCC(=O)N(c3ccc(C)c(C)c3)C3C=CS(=O)(=O)C3)n(-c3cc(C)ccc3C)c(=O)c12.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?

The InChIKey is MNZCHYZANCSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S3/c1-7-25-22(6)40-29-28(25)30(36)34(26-14-18(2)8-9-20(26)4)31(32-29)39-16-27(35)33(24-12-13-41(37,38)17-24)23-11-10-19(3)21(5)15-23/h8-15,24H,7,16-17H2,1-6H3.

What are the key properties of N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?

N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 607.82 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 166352678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).