5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid

C21H28N2O3S — CID 22053804

IUPAC5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCNC(=O)Nc1sc(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H28N2O3S/c1-2-3-4-5-6-10-13-22-21(26)23-19-18(20(24)25)15-17(27-19)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyBADOAEICGIFREX-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.52
Rot. Bonds11

About 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid

5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 22053804) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID22053804
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCNC(=O)Nc1sc(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H28N2O3S/c1-2-3-4-5-6-10-13-22-21(26)23-19-18(20(24)25)15-17(27-19)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyBADOAEICGIFREX-UHFFFAOYSA-N
XLogP5.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
1-dodecyl-3-phenylurea
CID 3697946
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid (CID 22053804) is 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid is CCCCCCCCNC(=O)Nc1sc(Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is BADOAEICGIFREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-3-4-5-6-10-13-22-21(26)23-19-18(20(24)25)15-17(27-19)14-16-11-8-7-9-12-16/h7-9,11-12,15H,2-6,10,13-14H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid?
5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 388.53 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 22053804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).