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

C21H19ClN4O4S2 — CID 57392276

IUPAC3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3ccc(C(=O)O)cc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C21H19ClN4O4S2/c1-26-7-6-14-16(10-26)32-20(25-14)19(28)24-13-3-2-11(21(29)30)8-12(13)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)
InChIKeyCCIVWRJPRHYMNY-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.73
Rot. Bonds6

About 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(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]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 57392276) 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]-4-[(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]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID57392276
Molecular FormulaC21H19ClN4O4S2
Molecular Weight490.99 g/mol
Exact Mass490.05
IUPAC Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3ccc(C(=O)O)cc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C21H19ClN4O4S2/c1-26-7-6-14-16(10-26)32-20(25-14)19(28)24-13-3-2-11(21(29)30)8-12(13)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)
InChIKeyCCIVWRJPRHYMNY-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]-4-[(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]-4-[(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]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 57392276) is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(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]-4-[(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]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CN1CCc2nc(C(=O)Nc3ccc(C(=O)O)cc3CNC(=O)c3ccc(Cl)s3)sc2C1.
What is the InChIKey of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is CCIVWRJPRHYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S2/c1-26-7-6-14-16(10-26)32-20(25-14)19(28)24-13-3-2-11(21(29)30)8-12(13)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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-[(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]-4-[(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]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 57392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).