N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C31H34FN3O3S2 — CID 98406097

About N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 98406097) has the molecular formula C31H34FN3O3S2 and a molecular weight of 579.76 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 98406097
• Molecular Formula: C31H34FN3O3S2
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(C)c(F)c4)n(-c4ccccc4OC)c(=O)c23)C1
• InChI: InChI=1S/C31H34FN3O3S2/c1-6-31(3,4)19-12-14-21-25(15-19)40-28-27(21)29(37)35(23-9-7-8-10-24(23)38-5)30(34-28)39-17-26(36)33-20-13-11-18(2)22(32)16-20/h7-11,13,16,19H,6,12,14-15,17H2,1-5H3,(H,33,36)/t19-/m1/s1
• InChIKey: XCTHXGMSGMZLNT-LJQANCHMSA-N
• XLogP: 7.18
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 98406097) is N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCC(C)(C)[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc(C)c(F)c4)n(-c4ccccc4OC)c(=O)c23)C1.

What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is XCTHXGMSGMZLNT-LJQANCHMSA-N. The full InChI is InChI=1S/C31H34FN3O3S2/c1-6-31(3,4)19-12-14-21-25(15-19)40-28-27(21)29(37)35(23-9-7-8-10-24(23)38-5)30(34-28)39-17-26(36)33-20-13-11-18(2)22(32)16-20/h7-11,13,16,19H,6,12,14-15,17H2,1-5H3,(H,33,36)/t19-/m1/s1.

What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 579.76 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methylphenyl)-2-[[(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98406097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).