1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid

C19H23N3O5S — CID 19504514

IUPAC1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2ccc(C(=O)O)n2)sc2c1CCCC2
InChIInChI=1S/C19H23N3O5S/c1-3-10-27-19(26)15-12-6-4-5-7-14(12)28-17(15)20-16(23)11(2)22-9-8-13(21-22)18(24)25/h8-9,11H,3-7,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZHWXEKJRZUMFHM-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.29
Rot. Bonds7

About 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid

1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19504514) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19504514
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2ccc(C(=O)O)n2)sc2c1CCCC2
InChIInChI=1S/C19H23N3O5S/c1-3-10-27-19(26)15-12-6-4-5-7-14(12)28-17(15)20-16(23)11(2)22-9-8-13(21-22)18(24)25/h8-9,11H,3-7,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZHWXEKJRZUMFHM-UHFFFAOYSA-N
XLogP3.29
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 2-[2-(3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19536915
propyl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533366
propyl 2-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19539371
propyl 2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533652
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
propyl 2-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534981
2-[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489691
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
propyl 2-[(2-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19475306
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
ethyl 2-[2-(4-hydroxypiperidin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51167519

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid (CID 19504514) is 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid is CCCOC(=O)c1c(NC(=O)C(C)n2ccc(C(=O)O)n2)sc2c1CCCC2.
What is the InChIKey of 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is ZHWXEKJRZUMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-10-27-19(26)15-12-6-4-5-7-14(12)28-17(15)20-16(23)11(2)22-9-8-13(21-22)18(24)25/h8-9,11H,3-7,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid?
1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19504514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).