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

C21H19ClN4O4S2 — CID 25051278

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

4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25051278) has the molecular formula C21H19ClN4O4S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• PubChem CID: 25051278
• Molecular Formula: C21H19ClN4O4S2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.05
• IUPAC Name: 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
• SMILES: CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
• InChI: InChI=1S/C21H19ClN4O4S2/c1-26-7-6-13-16(10-26)32-20(25-13)19(28)24-14-8-11(21(29)30)2-3-12(14)9-23-18(27)15-4-5-17(22)31-15/h2-5,8H,6-7,9-10H2,1H3,(H,23,27)(H,24,28)(H,29,30)
• InChIKey: KFFOBIKURBWNOM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25051278) is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.

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

The InChIKey is KFFOBIKURBWNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S2/c1-26-7-6-13-16(10-26)32-20(25-13)19(28)24-14-8-11(21(29)30)2-3-12(14)9-23-18(27)15-4-5-17(22)31-15/h2-5,8H,6-7,9-10H2,1H3,(H,23,27)(H,24,28)(H,29,30).

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

4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 490.99 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25051278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).