N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H30N4O3S — CID 46632590

IUPACN-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)CCc2cnn(-c3ccccc3)c2)sc2c1CCCC2
InChIInChI=1S/C25H30N4O3S/c1-32-15-7-14-26-24(31)23-20-10-5-6-11-21(20)33-25(23)28-22(30)13-12-18-16-27-29(17-18)19-8-3-2-4-9-19/h2-4,8-9,16-17H,5-7,10-15H2,1H3,(H,26,31)(H,28,30)
InChIKeyYKAASPLSAHVISI-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.15
Rot. Bonds10

About N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46632590) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46632590
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)CCc2cnn(-c3ccccc3)c2)sc2c1CCCC2
InChIInChI=1S/C25H30N4O3S/c1-32-15-7-14-26-24(31)23-20-10-5-6-11-21(20)33-25(23)28-22(30)13-12-18-16-27-29(17-18)19-8-3-2-4-9-19/h2-4,8-9,16-17H,5-7,10-15H2,1H3,(H,26,31)(H,28,30)
InChIKeyYKAASPLSAHVISI-UHFFFAOYSA-N
XLogP4.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344021
N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55539014
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344023
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29497778
N-(3-methoxypropyl)-2-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55494815
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973
N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55875769
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966575
2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55371045
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 N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46632590) is N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)CCc2cnn(-c3ccccc3)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YKAASPLSAHVISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-32-15-7-14-26-24(31)23-20-10-5-6-11-21(20)33-25(23)28-22(30)13-12-18-16-27-29(17-18)19-8-3-2-4-9-19/h2-4,8-9,16-17H,5-7,10-15H2,1H3,(H,26,31)(H,28,30).
What are the key properties of N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46632590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).