3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide

C30H30Cl2FN5O2S — CID 18376966

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376966) has the molecular formula C30H30Cl2FN5O2S and a molecular weight of 614.57 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 18376966
• Molecular Formula: C30H30Cl2FN5O2S
• Molecular Weight: 614.57 g/mol
• Exact Mass: 613.15
• IUPAC Name: 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: CN1CCN(CCCNc2cc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2F)CC1
• InChI: InChI=1S/C30H30Cl2FN5O2S/c1-37-13-15-38(16-14-37)12-4-11-34-25-18-24(36-30(40)28-27(32)21-5-2-3-6-26(21)41-28)22(17-23(25)33)29(39)35-20-9-7-19(31)8-10-20/h2-3,5-10,17-18,34H,4,11-16H2,1H3,(H,35,39)(H,36,40)
• InChIKey: VXOSGCURSLNIDT-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide (CID 18376966) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide is CN1CCN(CCCNc2cc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2F)CC1.

What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is VXOSGCURSLNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O2S/c1-37-13-15-38(16-14-37)12-4-11-34-25-18-24(36-30(40)28-27(32)21-5-2-3-6-26(21)41-28)22(17-23(25)33)29(39)35-20-9-7-19(31)8-10-20/h2-3,5-10,17-18,34H,4,11-16H2,1H3,(H,35,39)(H,36,40).

What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 614.57 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluoro-5-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).