4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide

C25H27Cl3N4O5S — CID 18376563

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

4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 18376563) has the molecular formula C25H27Cl3N4O5S and a molecular weight of 601.94 g/mol. Its IUPAC name is 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
• PubChem CID: 18376563
• Molecular Formula: C25H27Cl3N4O5S
• Molecular Weight: 601.94 g/mol
• Exact Mass: 600.08
• IUPAC Name: 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(CC(C)O)CC(C)O)c1Cl
• InChI: InChI=1S/C25H27Cl3N4O5S/c1-13(33)9-32(10-14(2)34)11-15-12-38-23(21(15)28)25(36)31-22-18(6-17(27)7-19(22)37-3)24(35)30-20-5-4-16(26)8-29-20/h4-8,12-14,33-34H,9-11H2,1-3H3,(H,31,36)(H,29,30,35)
• InChIKey: NANXOBZBABAMIQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (CID 18376563) is 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

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

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

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

The InChIKey is NANXOBZBABAMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O5S/c1-13(33)9-32(10-14(2)34)11-15-12-38-23(21(15)28)25(36)31-22-18(6-17(27)7-19(22)37-3)24(35)30-20-5-4-16(26)8-29-20/h4-8,12-14,33-34H,9-11H2,1-3H3,(H,31,36)(H,29,30,35).

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

4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 601.94 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[bis(2-hydroxypropyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).