N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C26H21N3O4S3 — CID 18807942

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 18807942) has the molecular formula C26H21N3O4S3 and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 18807942
• Molecular Formula: C26H21N3O4S3
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.07
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: N#Cc1c(NC(=O)COc2ccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)cc2)sc2c1CCCC2
• InChI: InChI=1S/C26H21N3O4S3/c27-13-20-19-5-1-2-6-21(19)35-24(20)28-23(30)15-33-17-9-7-16(8-10-17)12-22-25(31)29(26(34)36-22)14-18-4-3-11-32-18/h3-4,7-12H,1-2,5-6,14-15H2,(H,28,30)/b22-12-
• InChIKey: MXVGFBIHKJTQPS-UUYOSTAYSA-N
• XLogP: 5.51
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 18807942) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is N#Cc1c(NC(=O)COc2ccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)cc2)sc2c1CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is MXVGFBIHKJTQPS-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H21N3O4S3/c27-13-20-19-5-1-2-6-21(19)35-24(20)28-23(30)15-33-17-9-7-16(8-10-17)12-22-25(31)29(26(34)36-22)14-18-4-3-11-32-18/h3-4,7-12H,1-2,5-6,14-15H2,(H,28,30)/b22-12-.

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 535.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 18807942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).