3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide

C26H23ClN4O3S — CID 135785295

IUPAC3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C26H23ClN4O3S/c27-16-9-10-21(32)18(13-16)19-14-20(31-30-19)24(33)29-26-23(17-7-4-8-22(17)35-26)25(34)28-12-11-15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,32H,4,7-8,11-12H2,(H,28,34)(H,29,33)(H,30,31)
InChIKeyDBETXAOFLMLSTE-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.21
Rot. Bonds7

About 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 135785295) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID135785295
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C26H23ClN4O3S/c27-16-9-10-21(32)18(13-16)19-14-20(31-30-19)24(33)29-26-23(17-7-4-8-22(17)35-26)25(34)28-12-11-15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,32H,4,7-8,11-12H2,(H,28,34)(H,29,33)(H,30,31)
InChIKeyDBETXAOFLMLSTE-UHFFFAOYSA-N
XLogP5.21
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 135785293
3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785290
N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2027873
3-(5-ethyl-2-hydroxyphenyl)-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135948654
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785494
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 46264303
N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785410
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333169
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785402
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide (CID 135785295) is 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1cc(-c2cc(Cl)ccc2O)n[nH]1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DBETXAOFLMLSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-16-9-10-21(32)18(13-16)19-14-20(31-30-19)24(33)29-26-23(17-7-4-8-22(17)35-26)25(34)28-12-11-15-5-2-1-3-6-15/h1-3,5-6,9-10,13-14,32H,4,7-8,11-12H2,(H,28,34)(H,29,33)(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 507.02 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).