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

C23H22ClFN4O4S2 — CID 25051602

IUPAC4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C23H22ClFN4O4S2/c1-11(2)29-6-5-15-18(10-29)35-22(28-15)21(31)27-16-8-12(23(32)33)7-14(25)13(16)9-26-20(30)17-3-4-19(24)34-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJZUTZUPZKCTGTK-UHFFFAOYSA-N
MW537.04 g/mol
LogP4.64
Rot. Bonds7

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

4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25051602) has the molecular formula C23H22ClFN4O4S2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25051602
Molecular FormulaC23H22ClFN4O4S2
Molecular Weight537.04 g/mol
Exact Mass536.08
IUPAC Name4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C23H22ClFN4O4S2/c1-11(2)29-6-5-15-18(10-29)35-22(28-15)21(31)27-16-8-12(23(32)33)7-14(25)13(16)9-26-20(30)17-3-4-19(24)34-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJZUTZUPZKCTGTK-UHFFFAOYSA-N
XLogP4.64
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-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 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-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-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25051602) is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-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-fluoro-5-[(5-propan-2-yl-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-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(F)c3CNC(=O)c3ccc(Cl)s3)sc2C1.
What is the InChIKey of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is JZUTZUPZKCTGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S2/c1-11(2)29-6-5-15-18(10-29)35-22(28-15)21(31)27-16-8-12(23(32)33)7-14(25)13(16)9-26-20(30)17-3-4-19(24)34-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 537.04 g/mol, XLogP of 4.64, 7 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-fluoro-5-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).