3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide

C23H25ClN4O4S — CID 135785290

IUPAC3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C23H25ClN4O4S/c1-32-10-4-9-25-22(31)20-14-5-2-3-6-19(14)33-23(20)26-21(30)17-12-16(27-28-17)15-11-13(24)7-8-18(15)29/h7-8,11-12,29H,2-6,9-10H2,1H3,(H,25,31)(H,26,30)(H,27,28)
InChIKeyRHZPWCQUMOWYJO-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.39
Rot. Bonds8

About 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 135785290) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID135785290
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C23H25ClN4O4S/c1-32-10-4-9-25-22(31)20-14-5-2-3-6-19(14)33-23(20)26-21(30)17-12-16(27-28-17)15-11-13(24)7-8-18(15)29/h7-8,11-12,29H,2-6,9-10H2,1H3,(H,25,31)(H,26,30)(H,27,28)
InChIKeyRHZPWCQUMOWYJO-UHFFFAOYSA-N
XLogP4.39
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785295
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 135785293
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
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-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785252
3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785256
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
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
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
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
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide (CID 135785290) is 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is COCCCNC(=O)c1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)sc2c1CCCC2.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is RHZPWCQUMOWYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-32-10-4-9-25-22(31)20-14-5-2-3-6-19(14)33-23(20)26-21(30)17-12-16(27-28-17)15-11-13(24)7-8-18(15)29/h7-8,11-12,29H,2-6,9-10H2,1H3,(H,25,31)(H,26,30)(H,27,28).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).