2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H30N2O2S2 — CID 4644660

About 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4644660) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4644660
• Molecular Formula: C27H30N2O2S2
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C27H30N2O2S2/c1-2-16-29-26(31)24-21-10-6-7-11-23(21)33-25(24)28-27(29)32-17-22(30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h2,12-15,18H,1,3-11,16-17H2
• InChIKey: ZQLBMTYELYDFFE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4644660) is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZQLBMTYELYDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S2/c1-2-16-29-26(31)24-21-10-6-7-11-23(21)33-25(24)28-27(29)32-17-22(30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h2,12-15,18H,1,3-11,16-17H2.

What are the key properties of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 478.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).