(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide

C27H22N4O5S — CID 21382613

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 21382613) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
• PubChem CID: 21382613
• Molecular Formula: C27H22N4O5S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.13
• IUPAC Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C27H22N4O5S/c1-35-23-12-18(22(31(33)34)13-24(23)36-16-17-7-3-2-4-8-17)11-19(14-28)26(32)30-27-21(15-29)20-9-5-6-10-25(20)37-27/h2-4,7-8,11-13H,5-6,9-10,16H2,1H3,(H,30,32)/b19-11+
• InChIKey: ICVFAVIHTROMMA-YBFXNURJSA-N
• XLogP: 5.54
• TPSA: 138.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide (CID 21382613) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide?

The InChIKey is ICVFAVIHTROMMA-YBFXNURJSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-35-23-12-18(22(31(33)34)13-24(23)36-16-17-7-3-2-4-8-17)11-19(14-28)26(32)30-27-21(15-29)20-9-5-6-10-25(20)37-27/h2-4,7-8,11-13H,5-6,9-10,16H2,1H3,(H,30,32)/b19-11+.

What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide?

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 514.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21382613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).