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

C19H23N3O5S — CID 19506606

IUPAC3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CCC(=O)O)n2)sc2c1CCCCC2
InChIInChI=1S/C19H23N3O5S/c1-2-27-19(26)16-12-6-4-3-5-7-14(12)28-18(16)20-17(25)13-8-10-22(21-13)11-9-15(23)24/h8,10H,2-7,9,11H2,1H3,(H,20,25)(H,23,24)
InChIKeyBVWKTPKMOAYTPW-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.12
Rot. Bonds7

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

3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19506606) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19506606
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CCC(=O)O)n2)sc2c1CCCCC2
InChIInChI=1S/C19H23N3O5S/c1-2-27-19(26)16-12-6-4-3-5-7-14(12)28-18(16)20-17(25)13-8-10-22(21-13)11-9-15(23)24/h8,10H,2-7,9,11H2,1H3,(H,20,25)(H,23,24)
InChIKeyBVWKTPKMOAYTPW-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

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Related Compounds

ethyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19264197
ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19269551
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
propyl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271374
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474224
ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19677013
N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373012
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19506606) is 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CCOC(=O)c1c(NC(=O)c2ccn(CCC(=O)O)n2)sc2c1CCCCC2.
What is the InChIKey of 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is BVWKTPKMOAYTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-2-27-19(26)16-12-6-4-3-5-7-14(12)28-18(16)20-17(25)13-8-10-22(21-13)11-9-15(23)24/h8,10H,2-7,9,11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic 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 3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19506606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).