3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide

C26H28Cl3N5O4S — CID 18376718

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 18376718) has the molecular formula C26H28Cl3N5O4S and a molecular weight of 612.97 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
• PubChem CID: 18376718
• Molecular Formula: C26H28Cl3N5O4S
• Molecular Weight: 612.97 g/mol
• Exact Mass: 611.09
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide
• SMILES: COCCN(C)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl
• InChI: InChI=1S/C26H28Cl3N5O4S/c1-33(5-8-37-2)14-16-15-39-24(22(16)29)26(36)32-23-19(25(35)31-21-4-3-17(27)13-30-21)11-18(28)12-20(23)34-6-9-38-10-7-34/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,32,36)(H,30,31,35)
• InChIKey: OJBGNSJJWOYCKE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide (CID 18376718) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is COCCN(C)Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl.

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

The InChIKey is OJBGNSJJWOYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N5O4S/c1-33(5-8-37-2)14-16-15-39-24(22(16)29)26(36)32-23-19(25(35)31-21-4-3-17(27)13-30-21)11-18(28)12-20(23)34-6-9-38-10-7-34/h3-4,11-13,15H,5-10,14H2,1-2H3,(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-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 612.97 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]-4-[[2-methoxyethyl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).