5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid

C24H33NO4S — CID 174477804

IUPAC5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(N(C(=O)OCC)c2ccccc2)s1
InChIInChI=1S/C24H33NO4S/c1-3-5-6-7-8-9-10-14-17-20-18-21(23(26)27)22(30-20)25(24(28)29-4-2)19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,26,27)
InChIKeyHUGBTTOIGOKHSR-UHFFFAOYSA-N
MW431.60 g/mol
LogP7.42
Rot. Bonds13

About 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid

5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid (PubChem CID 174477804) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
PubChem CID174477804
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(N(C(=O)OCC)c2ccccc2)s1
InChIInChI=1S/C24H33NO4S/c1-3-5-6-7-8-9-10-14-17-20-18-21(23(26)27)22(30-20)25(24(28)29-4-2)19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,26,27)
InChIKeyHUGBTTOIGOKHSR-UHFFFAOYSA-N
XLogP7.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
CID 22053892
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
ethyl N-[3-(N-ethoxycarbonylanilino)-4-methylphenyl]-N-phenylcarbamate
CID 154140426
ethyl N,N-diphenylcarbamate;isocyanic acid
CID 87547778
2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
CID 22053922
decane;phthalic acid
CID 158763790
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
octyl N-amino-N-phenylcarbamate
CID 174873425
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid?
The IUPAC name of 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid (CID 174477804) is 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid is CCCCCCCCCCc1cc(C(=O)O)c(N(C(=O)OCC)c2ccccc2)s1.
What is the InChIKey of 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid?
The InChIKey is HUGBTTOIGOKHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-3-5-6-7-8-9-10-14-17-20-18-21(23(26)27)22(30-20)25(24(28)29-4-2)19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,26,27).
What are the key properties of 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid?
5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid has a molecular weight of 431.60 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid is sourced from PubChem (CID 174477804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).