ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H27ClN2O5S — CID 21382097

About ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21382097) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 21382097
• Molecular Formula: C29H27ClN2O5S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.13
• IUPAC Name: ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCCC2
• InChI: InChI=1S/C29H27ClN2O5S/c1-3-36-29(34)26-21-9-5-7-11-25(21)38-28(26)32-27(33)20(16-31)14-18-12-13-23(24(15-18)35-2)37-17-19-8-4-6-10-22(19)30/h4,6,8,10,12-15H,3,5,7,9,11,17H2,1-2H3,(H,32,33)/b20-14+
• InChIKey: ALSPFIJYOODTFS-XSFVSMFZSA-N
• XLogP: 6.59
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	6.59
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-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21382097) is ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ALSPFIJYOODTFS-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c1-3-36-29(34)26-21-9-5-7-11-25(21)38-28(26)32-27(33)20(16-31)14-18-12-13-23(24(15-18)35-2)37-17-19-8-4-6-10-22(19)30/h4,6,8,10,12-15H,3,5,7,9,11,17H2,1-2H3,(H,32,33)/b20-14+.

What are the key properties of ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 551.06 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21382097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).