3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C28H23ClN4O4S — CID 17358633

About 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17358633) has the molecular formula C28H23ClN4O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 17358633
• Molecular Formula: C28H23ClN4O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.11
• IUPAC Name: 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl
• InChI: InChI=1S/C28H23ClN4O4S/c29-25-22-7-4-8-23(33(36)37)26(22)38-27(25)28(35)30-20-10-12-21(13-11-20)31-15-17-32(18-16-31)24(34)14-9-19-5-2-1-3-6-19/h1-14H,15-18H2,(H,30,35)/b14-9+
• InChIKey: WOBVUSOKAALKRW-NTEUORMPSA-N
• XLogP: 6.08
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 17358633) is 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1sc2c([N+](=O)[O-])cccc2c1Cl.

What is the InChIKey of 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is WOBVUSOKAALKRW-NTEUORMPSA-N. The full InChI is InChI=1S/C28H23ClN4O4S/c29-25-22-7-4-8-23(33(36)37)26(22)38-27(25)28(35)30-20-10-12-21(13-11-20)31-15-17-32(18-16-31)24(34)14-9-19-5-2-1-3-6-19/h1-14H,15-18H2,(H,30,35)/b14-9+.

What are the key properties of 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?

3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 547.04 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).