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

C32H27FN2O4S — CID 6252763

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

ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6252763) has the molecular formula C32H27FN2O4S and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6252763
• Molecular Formula: C32H27FN2O4S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.17
• IUPAC Name: ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(OCc3ccccc3F)ccc3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C32H27FN2O4S/c1-2-38-32(37)29-24-12-6-8-14-28(24)40-31(29)35-30(36)22(18-34)17-25-23-11-5-3-9-20(23)15-16-27(25)39-19-21-10-4-7-13-26(21)33/h3-5,7,9-11,13,15-17H,2,6,8,12,14,19H2,1H3,(H,35,36)/b22-17+
• InChIKey: NRKMVMWAZLUCFO-OQKWZONESA-N
• XLogP: 7.22
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	7.22
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-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6252763) is ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(OCc3ccccc3F)ccc3ccccc23)sc2c1CCCC2.

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

The InChIKey is NRKMVMWAZLUCFO-OQKWZONESA-N. The full InChI is InChI=1S/C32H27FN2O4S/c1-2-38-32(37)29-24-12-6-8-14-28(24)40-31(29)35-30(36)22(18-34)17-25-23-11-5-3-9-20(23)15-16-27(25)39-19-21-10-4-7-13-26(21)33/h3-5,7,9-11,13,15-17H,2,6,8,12,14,19H2,1H3,(H,35,36)/b22-17+.

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

ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6252763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).