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

C25H28N4O4S — CID 135785252

IUPAC3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)[nH]n2)c1
InChIInChI=1S/C25H28N4O4S/c1-14-8-9-20(30)17(11-14)18-12-19(29-28-18)23(31)27-25-22(16-6-2-3-7-21(16)34-25)24(32)26-13-15-5-4-10-33-15/h8-9,11-12,15,30H,2-7,10,13H2,1H3,(H,26,32)(H,27,31)(H,28,29)
InChIKeyZKCXRWRYBJUPRH-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.19
Rot. Bonds6

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

3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 135785252) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID135785252
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)[nH]n2)c1
InChIInChI=1S/C25H28N4O4S/c1-14-8-9-20(30)17(11-14)18-12-19(29-28-18)23(31)27-25-22(16-6-2-3-7-21(16)34-25)24(32)26-13-15-5-4-10-33-15/h8-9,11-12,15,30H,2-7,10,13H2,1H3,(H,26,32)(H,27,31)(H,28,29)
InChIKeyZKCXRWRYBJUPRH-UHFFFAOYSA-N
XLogP4.19
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
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-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40850867
2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
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-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 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) is 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is Cc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)[nH]n2)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZKCXRWRYBJUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-14-8-9-20(30)17(11-14)18-12-19(29-28-18)23(31)27-25-22(16-6-2-3-7-21(16)34-25)24(32)26-13-15-5-4-10-33-15/h8-9,11-12,15,30H,2-7,10,13H2,1H3,(H,26,32)(H,27,31)(H,28,29).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).