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

C21H19ClN4O4S2 — CID 25050945

IUPAC3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIInChI=1S/C21H19ClN4O4S2/c1-26-8-7-13-15(10-26)32-20(24-13)19(28)25-17-11(3-2-4-12(17)21(29)30)9-23-18(27)14-5-6-16(22)31-14/h2-6H,7-10H2,1H3,(H,23,27)(H,25,28)(H,29,30)
InChIKeyRGRIIYAOSHEVST-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.73
Rot. Bonds6

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

3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25050945) has the molecular formula C21H19ClN4O4S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25050945
Molecular FormulaC21H19ClN4O4S2
Molecular Weight490.99 g/mol
Exact Mass490.05
IUPAC Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIInChI=1S/C21H19ClN4O4S2/c1-26-8-7-13-15(10-26)32-20(24-13)19(28)25-17-11(3-2-4-12(17)21(29)30)9-23-18(27)14-5-6-16(22)31-14/h2-6H,7-10H2,1H3,(H,23,27)(H,25,28)(H,29,30)
InChIKeyRGRIIYAOSHEVST-UHFFFAOYSA-N
XLogP3.73
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25050945) is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1.
What is the InChIKey of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is RGRIIYAOSHEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S2/c1-26-8-7-13-15(10-26)32-20(24-13)19(28)25-17-11(3-2-4-12(17)21(29)30)9-23-18(27)14-5-6-16(22)31-14/h2-6H,7-10H2,1H3,(H,23,27)(H,25,28)(H,29,30).
What are the key properties of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25050945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).