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;hydrochloride

C23H24Cl2N4O4S2 — CID 57398445

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;hydrochloride
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.Cl
InChIInChI=1S/C23H23ClN4O4S2.ClH/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);1H
InChIKeyLEIMBTMCKIQOHQ-UHFFFAOYSA-N
MW555.51 g/mol
LogP4.93
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;hydrochloride

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;hydrochloride (PubChem CID 57398445) has the molecular formula C23H24Cl2N4O4S2 and a molecular weight of 555.51 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;hydrochloride.

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;hydrochloride
PubChem CID57398445
Molecular FormulaC23H24Cl2N4O4S2
Molecular Weight555.51 g/mol
Exact Mass554.06
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;hydrochloride
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.Cl
InChIInChI=1S/C23H23ClN4O4S2.ClH/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);1H
InChIKeyLEIMBTMCKIQOHQ-UHFFFAOYSA-N
XLogP4.93
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.93
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 57398445) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1.Cl.
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;hydrochloride?
The InChIKey is LEIMBTMCKIQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S2.ClH/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);1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 555.51 g/mol, XLogP of 4.93, 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;hydrochloride is sourced from PubChem (CID 57398445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).