2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C19H23N3O5S — CID 19485462

IUPAC2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCC(C)OC(=O)c1c(NC(=O)Cn2nccc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C19H23N3O5S/c1-3-11(2)27-19(26)16-12-6-4-5-7-14(12)28-17(16)21-15(23)10-22-13(18(24)25)8-9-20-22/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWJJRWVXADATWDT-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.12
Rot. Bonds7

About 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485462) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485462
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCC(C)OC(=O)c1c(NC(=O)Cn2nccc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C19H23N3O5S/c1-3-11(2)27-19(26)16-12-6-4-5-7-14(12)28-17(16)21-15(23)10-22-13(18(24)25)8-9-20-22/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWJJRWVXADATWDT-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
butan-2-yl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530816
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
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
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
propyl 2-[(2-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19475306
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485462) is 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is CCC(C)OC(=O)c1c(NC(=O)Cn2nccc2C(=O)O)sc2c1CCCC2.
What is the InChIKey of 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is WJJRWVXADATWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-11(2)27-19(26)16-12-6-4-5-7-14(12)28-17(16)21-15(23)10-22-13(18(24)25)8-9-20-22/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).