2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid

C18H29NO4S — CID 22053892

IUPAC2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
SMILESCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCCCC)s1
InChIInChI=1S/C18H29NO4S/c1-3-5-7-8-9-10-11-14-13-15(17(20)21)16(24-14)19-18(22)23-12-6-4-2/h13H,3-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyOBQIGUDWPJOJPZ-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.70
Rot. Bonds12

About 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid

2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid (PubChem CID 22053892) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
PubChem CID22053892
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
SMILESCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCCCC)s1
InChIInChI=1S/C18H29NO4S/c1-3-5-7-8-9-10-11-14-13-15(17(20)21)16(24-14)19-18(22)23-12-6-4-2/h13H,3-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyOBQIGUDWPJOJPZ-UHFFFAOYSA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.70
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

5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
CID 22053922
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
5-(heptoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylic acid
CID 22053783
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
2-amino-5-hexyl-N-propan-2-ylthiophene-3-carboxamide
CID 43367229
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-phenylcarbamate
CID 521818
5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
CID 174477804
6-[(5-butyl-3-carboxythiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 12862390

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid?
The IUPAC name of 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid (CID 22053892) is 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid is CCCCCCCCc1cc(C(=O)O)c(NC(=O)OCCCC)s1.
What is the InChIKey of 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid?
The InChIKey is OBQIGUDWPJOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-3-5-7-8-9-10-11-14-13-15(17(20)21)16(24-14)19-18(22)23-12-6-4-2/h13H,3-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid?
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid has a molecular weight of 355.50 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid is sourced from PubChem (CID 22053892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).