N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide

C26H32N4O4S — CID 135785410

IUPACN-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOCCCNC(=O)c1c(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C26H32N4O4S/c1-4-34-11-7-10-27-25(33)23-17-8-5-6-9-21(17)35-26(23)28-24(32)19-14-18(29-30-19)22-16(3)12-15(2)13-20(22)31/h12-14,31H,4-11H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyZYKLYAGDSAHZMT-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.75
Rot. Bonds9

About N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135785410) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135785410
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOCCCNC(=O)c1c(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C26H32N4O4S/c1-4-34-11-7-10-27-25(33)23-17-8-5-6-9-21(17)35-26(23)28-24(32)19-14-18(29-30-19)22-16(3)12-15(2)13-20(22)31/h12-14,31H,4-11H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyZYKLYAGDSAHZMT-UHFFFAOYSA-N
XLogP4.75
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.75
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

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
3-(5-chloro-2-hydroxyphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785290
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119128
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-(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-(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-(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
5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880117
ethyl 2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508735
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 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) is N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is CCOCCCNC(=O)c1c(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)sc2c1CCCC2.
What is the InChIKey of N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZYKLYAGDSAHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-34-11-7-10-27-25(33)23-17-8-5-6-9-21(17)35-26(23)28-24(32)19-14-18(29-30-19)22-16(3)12-15(2)13-20(22)31/h12-14,31H,4-11H2,1-3H3,(H,27,33)(H,28,32)(H,29,30).
What are the key properties of N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).