ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29N5O5S — CID 21382272

About ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21382272) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 21382272
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2
• InChI: InChI=1S/C26H29N5O5S/c1-3-36-26(33)23-19-6-4-5-7-22(19)37-25(23)28-24(32)18(16-27)14-17-8-9-20(21(15-17)31(34)35)30-12-10-29(2)11-13-30/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,28,32)/b18-14-
• InChIKey: DYFOBHCFOXPMGS-JXAWBTAJSA-N
• XLogP: 4.01
• TPSA: 128.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21382272) is ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2.

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

The InChIKey is DYFOBHCFOXPMGS-JXAWBTAJSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-3-36-26(33)23-19-6-4-5-7-22(19)37-25(23)28-24(32)18(16-27)14-17-8-9-20(21(15-17)31(34)35)30-12-10-29(2)11-13-30/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,28,32)/b18-14-.

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

ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 523.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21382272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).