N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide

C23H32N2O2S — CID 134141953

IUPACN-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide
SMILESCCCCCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCCC
InChIInChI=1S/C23H32N2O2S/c1-3-5-7-8-12-15-21(26)25-23-19(22(27)24-16-6-4-2)17-20(28-23)18-13-10-9-11-14-18/h9-11,13-14,17H,3-8,12,15-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPZZBTDWCJXEILR-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.24
Rot. Bonds12

About N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide

N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide (PubChem CID 134141953) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide
PubChem CID134141953
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide
SMILESCCCCCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCCC
InChIInChI=1S/C23H32N2O2S/c1-3-5-7-8-12-15-21(26)25-23-19(22(27)24-16-6-4-2)17-20(28-23)18-13-10-9-11-14-18/h9-11,13-14,17H,3-8,12,15-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyPZZBTDWCJXEILR-UHFFFAOYSA-N
XLogP6.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tpca-1
CID 9903786
N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
5-Phenyl-2-Ureidothiophene-3-Carboxamide
CID 6419765
(5R)-N,N-Diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16122638
2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11313946
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-Benzoylamino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide
CID 712900
2-amino-N-phenethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 830161
1-(3-(Methylcarbamoyl)-5-phenylthiophen-2-yl)urea
CID 9878679
N-(5-Methyl-2-thienyl)benzamide
CID 570111
N-(4,5-dimethylthiophen-2-yl)benzamide
CID 570162

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide?
The IUPAC name of N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide (CID 134141953) is N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide?
The canonical SMILES for N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide is CCCCCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCCC.
What is the InChIKey of N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide?
The InChIKey is PZZBTDWCJXEILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-3-5-7-8-12-15-21(26)25-23-19(22(27)24-16-6-4-2)17-20(28-23)18-13-10-9-11-14-18/h9-11,13-14,17H,3-8,12,15-16H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide?
N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(octanoylamino)-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 134141953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).