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

C17H19N3O5S — CID 19494178

IUPAC5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2
InChIInChI=1S/C17H19N3O5S/c1-20-13(10(8-18-20)16(22)23)14(21)19-15-12(17(24)25-2)9-6-4-3-5-7-11(9)26-15/h8H,3-7H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyLTLQKZKVKSGCIV-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.49
Rot. Bonds4

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

5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494178) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494178
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2
InChIInChI=1S/C17H19N3O5S/c1-20-13(10(8-18-20)16(22)23)14(21)19-15-12(17(24)25-2)9-6-4-3-5-7-11(9)26-15/h8H,3-7H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyLTLQKZKVKSGCIV-UHFFFAOYSA-N
XLogP2.49
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496137
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55762983
butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22196391

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494178) is 5-[(3-methoxycarbonyl-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-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is COC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc2c1CCCCC2.
What is the InChIKey of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LTLQKZKVKSGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-20-13(10(8-18-20)16(22)23)14(21)19-15-12(17(24)25-2)9-6-4-3-5-7-11(9)26-15/h8H,3-7H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).