ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H25FN2O4S — CID 3917540

About ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3917540) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3917540
• Molecular Formula: C28H25FN2O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.15
• IUPAC Name: ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccccc2OCc2ccccc2F)sc2c1CCCC2
• InChI: InChI=1S/C28H25FN2O4S/c1-2-34-28(33)25-21-11-5-8-14-24(21)36-27(25)31-26(32)20(16-30)15-18-9-4-7-13-23(18)35-17-19-10-3-6-12-22(19)29/h3-4,6-7,9-10,12-13,15H,2,5,8,11,14,17H2,1H3,(H,31,32)
• InChIKey: SFWMZRABCWAQKJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3917540) is ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccccc2OCc2ccccc2F)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SFWMZRABCWAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-2-34-28(33)25-21-11-5-8-14-24(21)36-27(25)31-26(32)20(16-30)15-18-9-4-7-13-23(18)35-17-19-10-3-6-12-22(19)29/h3-4,6-7,9-10,12-13,15H,2,5,8,11,14,17H2,1H3,(H,31,32).

What are the key properties of ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3917540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).