4-(benzylamino)thiophene-2-carboxylic acid;ethane

C14H17NO2S — CID 169152149

IUPAC4-(benzylamino)thiophene-2-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(NCc2ccccc2)cs1
InChIInChI=1S/C12H11NO2S.C2H6/c14-12(15)11-6-10(8-16-11)13-7-9-4-2-1-3-5-9;1-2/h1-6,8,13H,7H2,(H,14,15);1-2H3
InChIKeyVLDUQPHEKUKIJD-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.08
Rot. Bonds4

About 4-(benzylamino)thiophene-2-carboxylic acid;ethane

4-(benzylamino)thiophene-2-carboxylic acid;ethane (PubChem CID 169152149) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-(benzylamino)thiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-(benzylamino)thiophene-2-carboxylic acid;ethane
PubChem CID169152149
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-(benzylamino)thiophene-2-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(NCc2ccccc2)cs1
InChIInChI=1S/C12H11NO2S.C2H6/c14-12(15)11-6-10(8-16-11)13-7-9-4-2-1-3-5-9;1-2/h1-6,8,13H,7H2,(H,14,15);1-2H3
InChIKeyVLDUQPHEKUKIJD-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
2-amino-4-(benzylamino)benzoic acid
CID 104500082
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
CID 163931246
CID 163931246
methyl 4-(benzylamino)-2-methoxybenzoate
CID 23068026
[4-(benzylamino)phenyl]-phenylmethanone
CID 11208443
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[(3-phenylphenyl)methyl]thiophene-2-carboxylic acid
CID 71187316
N'-[4-(benzylamino)phenyl]acetohydrazide
CID 21427829
4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
CID 84680930
1-[2-(benzylamino)thiophen-3-yl]ethanone
CID 130875464
[4-(benzylamino)phenyl]urea
CID 43744943

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)thiophene-2-carboxylic acid;ethane?
The IUPAC name of 4-(benzylamino)thiophene-2-carboxylic acid;ethane (CID 169152149) is 4-(benzylamino)thiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 4-(benzylamino)thiophene-2-carboxylic acid;ethane?
The canonical SMILES for 4-(benzylamino)thiophene-2-carboxylic acid;ethane is CC.O=C(O)c1cc(NCc2ccccc2)cs1.
What is the InChIKey of 4-(benzylamino)thiophene-2-carboxylic acid;ethane?
The InChIKey is VLDUQPHEKUKIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S.C2H6/c14-12(15)11-6-10(8-16-11)13-7-9-4-2-1-3-5-9;1-2/h1-6,8,13H,7H2,(H,14,15);1-2H3.
What are the key properties of 4-(benzylamino)thiophene-2-carboxylic acid;ethane?
4-(benzylamino)thiophene-2-carboxylic acid;ethane has a molecular weight of 263.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)thiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 169152149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).