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

C23H23ClN4O4S2 — CID 25051277

IUPAC3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIInChI=1S/C23H23ClN4O4S2/c1-12(2)28-9-8-15-17(11-28)34-22(26-15)21(30)27-19-13(4-3-5-14(19)23(31)32)10-25-20(29)16-6-7-18(24)33-16/h3-7,12H,8-11H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)
InChIKeyZVYPCTMPVSKYNX-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.51
Rot. Bonds7

About 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-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-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25051277) has the molecular formula C23H23ClN4O4S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-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-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25051277
Molecular FormulaC23H23ClN4O4S2
Molecular Weight519.05 g/mol
Exact Mass518.08
IUPAC Name3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1
InChIInChI=1S/C23H23ClN4O4S2/c1-12(2)28-9-8-15-17(11-28)34-22(26-15)21(30)27-19-13(4-3-5-14(19)23(31)32)10-25-20(29)16-6-7-18(24)33-16/h3-7,12H,8-11H2,1-2H3,(H,25,29)(H,27,30)(H,31,32)
InChIKeyZVYPCTMPVSKYNX-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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-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-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25051277) is 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-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-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)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1.
What is the InChIKey of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is ZVYPCTMPVSKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S2/c1-12(2)28-9-8-15-17(11-28)34-22(26-15)21(30)27-19-13(4-3-5-14(19)23(31)32)10-25-20(29)16-6-7-18(24)33-16/h3-7,12H,8-11H2,1-2H3,(H,25,29)(H,27,30)(H,31,32).
What are the key properties of 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(5-propan-2-yl-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-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 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[(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 25051277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).