ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H27N3O3S2 — CID 53483317

About ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53483317) has the molecular formula C30H27N3O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 53483317
• Molecular Formula: C30H27N3O3S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.15
• IUPAC Name: ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(C)cc3)N2c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C30H27N3O3S2/c1-3-36-30(35)26-22-11-7-8-12-25(22)38-28(26)32-27(34)23(17-31)29-33(21-9-5-4-6-10-21)24(18-37-29)20-15-13-19(2)14-16-20/h4-6,9-10,13-16,18H,3,7-8,11-12H2,1-2H3,(H,32,34)/b29-23-
• InChIKey: SPEYHUZYEKBPKT-FAJYDZGRSA-N
• XLogP: 7.04
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53483317) is ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(C)cc3)N2c2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SPEYHUZYEKBPKT-FAJYDZGRSA-N. The full InChI is InChI=1S/C30H27N3O3S2/c1-3-36-30(35)26-22-11-7-8-12-25(22)38-28(26)32-27(34)23(17-31)29-33(21-9-5-4-6-10-21)24(18-37-29)20-15-13-19(2)14-16-20/h4-6,9-10,13-16,18H,3,7-8,11-12H2,1-2H3,(H,32,34)/b29-23-.

What are the key properties of ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 541.70 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53483317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).