2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid

C28H49N3O4S — CID 22053847

IUPAC2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)Nc1sc(C(=O)NCCCCCCCC)c(C)c1C(=O)O
InChIInChI=1S/C28H49N3O4S/c1-4-6-8-10-12-13-14-15-17-19-21-30-28(35)31-26-23(27(33)34)22(3)24(36-26)25(32)29-20-18-16-11-9-7-5-2/h4-21H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35)
InChIKeyUNPGNXBOVWGPAA-UHFFFAOYSA-N
MW523.78 g/mol
LogP7.89
Rot. Bonds21

About 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid

2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid (PubChem CID 22053847) has the molecular formula C28H49N3O4S and a molecular weight of 523.78 g/mol. Its IUPAC name is 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
PubChem CID22053847
Molecular FormulaC28H49N3O4S
Molecular Weight523.78 g/mol
Exact Mass523.34
IUPAC Name2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)Nc1sc(C(=O)NCCCCCCCC)c(C)c1C(=O)O
InChIInChI=1S/C28H49N3O4S/c1-4-6-8-10-12-13-14-15-17-19-21-30-28(35)31-26-23(27(33)34)22(3)24(36-26)25(32)29-20-18-16-11-9-7-5-2/h4-21H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35)
InChIKeyUNPGNXBOVWGPAA-UHFFFAOYSA-N
XLogP7.89
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.78
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
CID 22053776
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
2-(2-butoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114436
5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
CID 22053783
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
CID 90722784
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 43356752

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid (CID 22053847) is 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid is CCCCCCCCCCCCNC(=O)Nc1sc(C(=O)NCCCCCCCC)c(C)c1C(=O)O.
What is the InChIKey of 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid?
The InChIKey is UNPGNXBOVWGPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O4S/c1-4-6-8-10-12-13-14-15-17-19-21-30-28(35)31-26-23(27(33)34)22(3)24(36-26)25(32)29-20-18-16-11-9-7-5-2/h4-21H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35).
What are the key properties of 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid?
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid has a molecular weight of 523.78 g/mol, XLogP of 7.89, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 22053847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).