5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C18H21N3O5S — CID 19494256

IUPAC5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2
InChIInChI=1S/C18H21N3O5S/c1-3-26-18(25)13-10-7-5-4-6-8-12(10)27-16(13)20-15(22)14-11(17(23)24)9-19-21(14)2/h9H,3-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyAGNPYAHQBPJAOK-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.88
Rot. Bonds5

About 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494256) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494256
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2
InChIInChI=1S/C18H21N3O5S/c1-3-26-18(25)13-10-7-5-4-6-8-12(10)27-16(13)20-15(22)14-11(17(23)24)9-19-21(14)2/h9H,3-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyAGNPYAHQBPJAOK-UHFFFAOYSA-N
XLogP2.88
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496137
ethyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477192
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506606
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19440605
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474224
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494256) is 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is CCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2.
What is the InChIKey of 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is AGNPYAHQBPJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-26-18(25)13-10-7-5-4-6-8-12(10)27-16(13)20-15(22)14-11(17(23)24)9-19-21(14)2/h9H,3-8H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).