N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C32H28N4O3S3 — CID 98148617

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 98148617) has the molecular formula C32H28N4O3S3 and a molecular weight of 612.80 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 98148617
• Molecular Formula: C32H28N4O3S3
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.13
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nc3scc(-c4ccc(C)cc4)c3c2=O)cc1
• InChI: InChI=1S/C32H28N4O3S3/c1-18-4-7-20(8-5-18)25-16-40-30-28(25)31(38)36(21-9-11-22(39-3)12-10-21)32(35-30)41-17-27(37)34-29-24(15-33)23-13-6-19(2)14-26(23)42-29/h4-5,7-12,16,19H,6,13-14,17H2,1-3H3,(H,34,37)/t19-/m0/s1
• InChIKey: MHHZBOFLEAWBBD-IBGZPJMESA-N
• XLogP: 7.22
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 98148617) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nc3scc(-c4ccc(C)cc4)c3c2=O)cc1.

What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is MHHZBOFLEAWBBD-IBGZPJMESA-N. The full InChI is InChI=1S/C32H28N4O3S3/c1-18-4-7-20(8-5-18)25-16-40-30-28(25)31(38)36(21-9-11-22(39-3)12-10-21)32(35-30)41-17-27(37)34-29-24(15-33)23-13-6-19(2)14-26(23)42-29/h4-5,7-12,16,19H,6,13-14,17H2,1-3H3,(H,34,37)/t19-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 612.80 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98148617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).