butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H24ClN3O6S — CID 3305430

About butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3305430) has the molecular formula C27H24ClN3O6S and a molecular weight of 554.02 g/mol. Its IUPAC name is butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3305430
• Molecular Formula: C27H24ClN3O6S
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.11
• IUPAC Name: butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)sc2c1CCCC2
• InChI: InChI=1S/C27H24ClN3O6S/c1-2-3-12-36-27(33)24-19-6-4-5-7-23(19)38-26(24)30-25(32)17(15-29)13-18-9-11-22(37-18)16-8-10-20(28)21(14-16)31(34)35/h8-11,13-14H,2-7,12H2,1H3,(H,30,32)
• InChIKey: JYWKEWCGPNSEFA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 135.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3305430) is butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)sc2c1CCCC2.

What is the InChIKey of butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JYWKEWCGPNSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O6S/c1-2-3-12-36-27(33)24-19-6-4-5-7-23(19)38-26(24)30-25(32)17(15-29)13-18-9-11-22(37-18)16-8-10-20(28)21(14-16)31(34)35/h8-11,13-14H,2-7,12H2,1H3,(H,30,32).

What are the key properties of butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 554.02 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3305430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).