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

C26H26N4O4S — CID 135785402

IUPACN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)[nH]n2)c(O)c1
InChIInChI=1S/C26H26N4O4S/c1-14-10-15(2)22(20(31)11-14)18-12-19(30-29-18)24(32)28-26-23(17-7-3-4-8-21(17)35-26)25(33)27-13-16-6-5-9-34-16/h5-6,9-12,31H,3-4,7-8,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeySIJKZFWVWBKJOJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.11
Rot. Bonds6

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

N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135785402) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135785402
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC NameN-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)[nH]n2)c(O)c1
InChIInChI=1S/C26H26N4O4S/c1-14-10-15(2)22(20(31)11-14)18-12-19(30-29-18)24(32)28-26-23(17-7-3-4-8-21(17)35-26)25(33)27-13-16-6-5-9-34-16/h5-6,9-12,31H,3-4,7-8,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeySIJKZFWVWBKJOJ-UHFFFAOYSA-N
XLogP5.11
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785410
N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2872021
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854735
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-[2-(4-fluorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2935296
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
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-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344026
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylcarbamoyl)-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-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 135785402) is N-[3-(furan-2-ylmethylcarbamoyl)-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-(furan-2-ylmethylcarbamoyl)-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-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(C)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)[nH]n2)c(O)c1.
What is the InChIKey of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SIJKZFWVWBKJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-14-10-15(2)22(20(31)11-14)18-12-19(30-29-18)24(32)28-26-23(17-7-3-4-8-21(17)35-26)25(33)27-13-16-6-5-9-34-16/h5-6,9-12,31H,3-4,7-8,13H2,1-2H3,(H,27,33)(H,28,32)(H,29,30).
What are the key properties of N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135785402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).