methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate

C22H21ClN4O4S2 — CID 57395793

About methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate

methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (PubChem CID 57395793) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
• PubChem CID: 57395793
• Molecular Formula: C22H21ClN4O4S2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.07
• IUPAC Name: methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
• InChI: InChI=1S/C22H21ClN4O4S2/c1-27-8-7-14-17(11-27)33-21(26-14)20(29)25-15-9-12(22(30)31-2)3-4-13(15)10-24-19(28)16-5-6-18(23)32-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: UNQKXOVSOMZTIU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?

The IUPAC name of methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate (CID 57395793) is methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate.

What is the SMILES notation for methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?

The canonical SMILES for methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.

What is the InChIKey of methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?

The InChIKey is UNQKXOVSOMZTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S2/c1-27-8-7-14-17(11-27)33-21(26-14)20(29)25-15-9-12(22(30)31-2)3-4-13(15)10-24-19(28)16-5-6-18(23)32-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,24,28)(H,25,29).

What are the key properties of methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate?

methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate has a molecular weight of 505.02 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 57395793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).