3-(undecylcarbamoylamino)thiophene-2-carboxylic acid

C17H28N2O3S — CID 86032983

IUPAC3-(undecylcarbamoylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCNC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-12-18-17(22)19-14-11-13-23-15(14)16(20)21/h11,13H,2-10,12H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyZLISLGSNLOIBBN-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.10
Rot. Bonds12

About 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid

3-(undecylcarbamoylamino)thiophene-2-carboxylic acid (PubChem CID 86032983) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(undecylcarbamoylamino)thiophene-2-carboxylic acid
PubChem CID86032983
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name3-(undecylcarbamoylamino)thiophene-2-carboxylic acid
SMILESCCCCCCCCCCCNC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-12-18-17(22)19-14-11-13-23-15(14)16(20)21/h11,13H,2-10,12H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyZLISLGSNLOIBBN-UHFFFAOYSA-N
XLogP5.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.10
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
1-dodecyl-3-phenylurea
CID 3697946
1-(2-aminophenyl)-3-nonylurea
CID 177454724
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
2-[2-(hexylcarbamoylamino)phenyl]-N,N-dimethylacetamide
CID 60577078
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
3-(2-methylpropanoylamino)thiophene-2-carboxylic acid
CID 16773737
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116

Frequently Asked Questions

What is the IUPAC name of 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid (CID 86032983) is 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid is CCCCCCCCCCCNC(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid?
The InChIKey is ZLISLGSNLOIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-2-3-4-5-6-7-8-9-10-12-18-17(22)19-14-11-13-23-15(14)16(20)21/h11,13H,2-10,12H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid?
3-(undecylcarbamoylamino)thiophene-2-carboxylic acid has a molecular weight of 340.49 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(undecylcarbamoylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 86032983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).