3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide

C25H25Cl3N4O2S — CID 18376606

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 18376606) has the molecular formula C25H25Cl3N4O2S and a molecular weight of 551.93 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 18376606
• Molecular Formula: C25H25Cl3N4O2S
• Molecular Weight: 551.93 g/mol
• Exact Mass: 550.08
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide
• SMILES: CCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
• InChI: InChI=1S/C25H25Cl3N4O2S/c1-2-31-9-11-32(12-10-31)14-16-15-35-23(22(16)28)25(34)30-21-8-5-18(27)13-20(21)24(33)29-19-6-3-17(26)4-7-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: URWOFVWFYVNSPO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 18376606) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide is CCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide?

The InChIKey is URWOFVWFYVNSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O2S/c1-2-31-9-11-32(12-10-31)14-16-15-35-23(22(16)28)25(34)30-21-8-5-18(27)13-20(21)24(33)29-19-6-3-17(26)4-7-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,29,33)(H,30,34).

What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 551.93 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).