2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide

C26H26N4O3S3 — CID 98186839

About 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide

2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide (PubChem CID 98186839) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
• PubChem CID: 98186839
• Molecular Formula: C26H26N4O3S3
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3
• InChI: InChI=1S/C26H26N4O3S3/c1-3-30-25(33)21-16-10-9-14(2)11-19(16)36-24(21)29-26(30)34-13-20(31)28-23-17(22(27)32)12-18(35-23)15-7-5-4-6-8-15/h4-8,12,14H,3,9-11,13H2,1-2H3,(H2,27,32)(H,28,31)/t14-/m1/s1
• InChIKey: GSOZEMOBFKPVQN-CQSZACIVSA-N
• XLogP: 5.16
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?

The IUPAC name of 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide (CID 98186839) is 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?

The canonical SMILES for 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide is CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3.

What is the InChIKey of 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?

The InChIKey is GSOZEMOBFKPVQN-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-3-30-25(33)21-16-10-9-14(2)11-19(16)36-24(21)29-26(30)34-13-20(31)28-23-17(22(27)32)12-18(35-23)15-7-5-4-6-8-15/h4-8,12,14H,3,9-11,13H2,1-2H3,(H2,27,32)(H,28,31)/t14-/m1/s1.

What are the key properties of 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?

2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 538.72 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 98186839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).