5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid

C23H31NO4S — CID 22053835

IUPAC5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C23H31NO4S/c1-2-3-4-5-6-7-8-12-15-19-16-20(22(25)26)21(29-19)24-23(27)28-17-18-13-10-9-11-14-18/h9-11,13-14,16H,2-8,12,15,17H2,1H3,(H,24,27)(H,25,26)
InChIKeyBNFGOMYIYVIMFN-UHFFFAOYSA-N
MW417.57 g/mol
LogP6.88
Rot. Bonds13

About 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid

5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid (PubChem CID 22053835) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
PubChem CID22053835
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C23H31NO4S/c1-2-3-4-5-6-7-8-12-15-19-16-20(22(25)26)21(29-19)24-23(27)28-17-18-13-10-9-11-14-18/h9-11,13-14,16H,2-8,12,15,17H2,1H3,(H,24,27)(H,25,26)
InChIKeyBNFGOMYIYVIMFN-UHFFFAOYSA-N
XLogP6.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
CID 22053922
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
CID 22053892
5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
CID 22053804
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
CID 174477804
benzyl acetate;dodecane
CID 138609592
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
benzyl heptadecanoate
CID 522569
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
CID 167716374
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid (CID 22053835) is 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid is CCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccccc2)s1.
What is the InChIKey of 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The InChIKey is BNFGOMYIYVIMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-2-3-4-5-6-7-8-12-15-19-16-20(22(25)26)21(29-19)24-23(27)28-17-18-13-10-9-11-14-18/h9-11,13-14,16H,2-8,12,15,17H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid has a molecular weight of 417.57 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 22053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).