[2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate

C29H31ClN2O4S — CID 98151118

About [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate (PubChem CID 98151118) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
• PubChem CID: 98151118
• Molecular Formula: C29H31ClN2O4S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.17
• IUPAC Name: [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
• SMILES: CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1
• InChI: InChI=1S/C29H31ClN2O4S/c1-5-29(2,3)18-9-12-20-23(15-18)37-27-24(20)26(33)31-25(32-27)17-8-13-21(22(14-17)35-4)36-28(34)16-6-10-19(30)11-7-16/h6-8,10-11,13-14,18,25,32H,5,9,12,15H2,1-4H3,(H,31,33)/t18-,25+/m0/s1
• InChIKey: HJFWUQIOXKKVHH-AVRWGWEMSA-N
• XLogP: 7.02
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate (CID 98151118) is [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c2)N3)C1.

What is the InChIKey of [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate?

The InChIKey is HJFWUQIOXKKVHH-AVRWGWEMSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-5-29(2,3)18-9-12-20-23(15-18)37-27-24(20)26(33)31-25(32-27)17-8-13-21(22(14-17)35-4)36-28(34)16-6-10-19(30)11-7-16/h6-8,10-11,13-14,18,25,32H,5,9,12,15H2,1-4H3,(H,31,33)/t18-,25+/m0/s1.

What are the key properties of [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate?

[2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate has a molecular weight of 539.10 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 98151118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).