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

C26H25N5O3S — CID 135785256

IUPAC3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)[nH]n2)c1
InChIInChI=1S/C26H25N5O3S/c1-15-8-9-21(32)18(11-15)19-12-20(31-30-19)24(33)29-26-23(17-6-2-3-7-22(17)35-26)25(34)28-14-16-5-4-10-27-13-16/h4-5,8-13,32H,2-3,6-7,14H2,1H3,(H,28,34)(H,29,33)(H,30,31)
InChIKeyOLJDVXZWOLLNIP-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.61
Rot. Bonds6

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

3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 135785256) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID135785256
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)[nH]n2)c1
InChIInChI=1S/C26H25N5O3S/c1-15-8-9-21(32)18(11-15)19-12-20(31-30-19)24(33)29-26-23(17-6-2-3-7-22(17)35-26)25(34)28-14-16-5-4-10-27-13-16/h4-5,8-13,32H,2-3,6-7,14H2,1H3,(H,28,34)(H,29,33)(H,30,31)
InChIKeyOLJDVXZWOLLNIP-UHFFFAOYSA-N
XLogP4.61
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(2-hydroxy-5-methylphenyl)-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785252
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-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
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-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785295
3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 18884034
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-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
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-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785402

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-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-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide (CID 135785256) is 3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is Cc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)[nH]n2)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is OLJDVXZWOLLNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-15-8-9-21(32)18(11-15)19-12-20(31-30-19)24(33)29-26-23(17-6-2-3-7-22(17)35-26)25(34)28-14-16-5-4-10-27-13-16/h4-5,8-13,32H,2-3,6-7,14H2,1H3,(H,28,34)(H,29,33)(H,30,31).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 4.61, 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-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).