3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

C26H28Cl3N5O3S — CID 16732128

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 16732128) has the molecular formula C26H28Cl3N5O3S and a molecular weight of 596.97 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
• PubChem CID: 16732128
• Molecular Formula: C26H28Cl3N5O3S
• Molecular Weight: 596.97 g/mol
• Exact Mass: 595.10
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCN2CCCC2)c1Cl
• InChI: InChI=1S/C26H28Cl3N5O3S/c1-33(9-10-34-7-3-4-8-34)14-16-15-38-24(22(16)29)26(36)32-23-19(11-18(28)12-20(23)37-2)25(35)31-21-6-5-17(27)13-30-21/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,32,36)(H,30,31,35)
• InChIKey: JNLUIKFYFVSZMB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.97
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide (CID 16732128) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCN2CCCC2)c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

The InChIKey is JNLUIKFYFVSZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N5O3S/c1-33(9-10-34-7-3-4-8-34)14-16-15-38-24(22(16)29)26(36)32-23-19(11-18(28)12-20(23)37-2)25(35)31-21-6-5-17(27)13-30-21/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,32,36)(H,30,31,35).

What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 596.97 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16732128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).