2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H21N3O4S3 — CID 4759944

About 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4759944) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4759944
• Molecular Formula: C21H21N3O4S3
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.07
• IUPAC Name: 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)CCCN2C(=O)C(=Cc3ccco3)SC2=S)sc2c1CCCC2
• InChI: InChI=1S/C21H21N3O4S3/c22-18(26)17-13-6-1-2-7-14(13)30-19(17)23-16(25)8-3-9-24-20(27)15(31-21(24)29)11-12-5-4-10-28-12/h4-5,10-11H,1-3,6-9H2,(H2,22,26)(H,23,25)
• InChIKey: KCCPHTVLNTVRBU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4759944) is 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CCCN2C(=O)C(=Cc3ccco3)SC2=S)sc2c1CCCC2.

What is the InChIKey of 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is KCCPHTVLNTVRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c22-18(26)17-13-6-1-2-7-14(13)30-19(17)23-16(25)8-3-9-24-20(27)15(31-21(24)29)11-12-5-4-10-28-12/h4-5,10-11H,1-3,6-9H2,(H2,22,26)(H,23,25).

What are the key properties of 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4759944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).