N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C29H31N3O3S3 — CID 18807928

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 18807928) has the molecular formula C29H31N3O3S3 and a molecular weight of 565.79 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 18807928
• Molecular Formula: C29H31N3O3S3
• Molecular Weight: 565.79 g/mol
• Exact Mass: 565.15
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: N#Cc1c(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC4CCCCC4)cc3)SC2=S)sc2c1CCCC2
• InChI: InChI=1S/C29H31N3O3S3/c30-18-23-22-9-4-5-10-24(22)37-27(23)31-26(33)11-6-16-32-28(34)25(38-29(32)36)17-19-12-14-21(15-13-19)35-20-7-2-1-3-8-20/h12-15,17,20H,1-11,16H2,(H,31,33)/b25-17-
• InChIKey: RFTOBXIFCRBCGH-UQQQWYQISA-N
• XLogP: 6.83
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.79
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 18807928) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is N#Cc1c(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC4CCCCC4)cc3)SC2=S)sc2c1CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is RFTOBXIFCRBCGH-UQQQWYQISA-N. The full InChI is InChI=1S/C29H31N3O3S3/c30-18-23-22-9-4-5-10-24(22)37-27(23)31-26(33)11-6-16-32-28(34)25(38-29(32)36)17-19-12-14-21(15-13-19)35-20-7-2-1-3-8-20/h12-15,17,20H,1-11,16H2,(H,31,33)/b25-17-.

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 565.79 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 18807928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).