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

C23H23ClN4O4S2 — CID 25051281

IUPAC4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C23H23ClN4O4S2/c1-12(2)28-8-7-15-18(11-28)34-22(27-15)21(30)26-16-9-13(23(31)32)3-4-14(16)10-25-20(29)17-5-6-19(24)33-17/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyHXZUGYQWJADKJA-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.51
Rot. Bonds7

About 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25051281) has the molecular formula C23H23ClN4O4S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25051281
Molecular FormulaC23H23ClN4O4S2
Molecular Weight519.05 g/mol
Exact Mass518.08
IUPAC Name4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIInChI=1S/C23H23ClN4O4S2/c1-12(2)28-8-7-15-18(11-28)34-22(27-15)21(30)26-16-9-13(23(31)32)3-4-14(16)10-25-20(29)17-5-6-19(24)33-17/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyHXZUGYQWJADKJA-UHFFFAOYSA-N
XLogP4.51
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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-[(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-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25051281) is 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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-[(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-[(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)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.
What is the InChIKey of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is HXZUGYQWJADKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S2/c1-12(2)28-8-7-15-18(11-28)34-22(27-15)21(30)26-16-9-13(23(31)32)3-4-14(16)10-25-20(29)17-5-6-19(24)33-17/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-3-[(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-[(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 519.05 g/mol, XLogP of 4.51, 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-[(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 25051281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).