2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C30H28ClN3O3S2 — CID 3575184

About 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3575184) has the molecular formula C30H28ClN3O3S2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3575184
• Molecular Formula: C30H28ClN3O3S2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.13
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(SC4CCCCN(C(=O)c5ccc(Cl)cc5)C4=O)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C30H28ClN3O3S2/c1-18-10-15-22-24(17-18)38-26-25(22)29(37)34(21-7-3-2-4-8-21)30(32-26)39-23-9-5-6-16-33(28(23)36)27(35)19-11-13-20(31)14-12-19/h2-4,7-8,11-14,18,23H,5-6,9-10,15-17H2,1H3
• InChIKey: VZDLJEQZLHFPBY-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 72.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3575184) is 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(SC4CCCCN(C(=O)c5ccc(Cl)cc5)C4=O)n(-c4ccccc4)c(=O)c23)C1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is VZDLJEQZLHFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S2/c1-18-10-15-22-24(17-18)38-26-25(22)29(37)34(21-7-3-2-4-8-21)30(32-26)39-23-9-5-6-16-33(28(23)36)27(35)19-11-13-20(31)14-12-19/h2-4,7-8,11-14,18,23H,5-6,9-10,15-17H2,1H3.

What are the key properties of 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 578.16 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3575184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).