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

C21H18Cl3N5O4S — CID 16732265

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

4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 16732265) has the molecular formula C21H18Cl3N5O4S and a molecular weight of 542.83 g/mol. Its IUPAC name is 4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
• PubChem CID: 16732265
• Molecular Formula: C21H18Cl3N5O4S
• Molecular Weight: 542.83 g/mol
• Exact Mass: 541.01
• IUPAC Name: 4-[[carbamoyl(methyl)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(C)C(N)=O)c1Cl
• InChI: InChI=1S/C21H18Cl3N5O4S/c1-29(21(25)32)8-10-9-34-18(16(10)24)20(31)28-17-13(5-12(23)6-14(17)33-2)19(30)27-15-4-3-11(22)7-26-15/h3-7,9H,8H2,1-2H3,(H2,25,32)(H,28,31)(H,26,27,30)
• InChIKey: FYVUKKKQEZLHIO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (CID 16732265) is 4-[[carbamoyl(methyl)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-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?

The canonical SMILES for 4-[[carbamoyl(methyl)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(C)C(N)=O)c1Cl.

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

The InChIKey is FYVUKKKQEZLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O4S/c1-29(21(25)32)8-10-9-34-18(16(10)24)20(31)28-17-13(5-12(23)6-14(17)33-2)19(30)27-15-4-3-11(22)7-26-15/h3-7,9H,8H2,1-2H3,(H2,25,32)(H,28,31)(H,26,27,30).

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

4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 542.83 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[carbamoyl(methyl)amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 16732265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).