3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid

C15H16N2O3S — CID 62844610

IUPAC3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
SMILESCC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccsc1
InChIInChI=1S/C15H16N2O3S/c1-10(13-5-6-21-9-13)17-15(20)16-8-11-3-2-4-12(7-11)14(18)19/h2-7,9-10H,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUVZVPXSDCVYDJL-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.01
Rot. Bonds5

About 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid

3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid (PubChem CID 62844610) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
PubChem CID62844610
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
SMILESCC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccsc1
InChIInChI=1S/C15H16N2O3S/c1-10(13-5-6-21-9-13)17-15(20)16-8-11-3-2-4-12(7-11)14(18)19/h2-7,9-10H,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUVZVPXSDCVYDJL-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 61199837
1-(1-thiophen-3-ylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655677
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
CID 122032905
4-bromo-3-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 107814140
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
1-hydroxy-3-(1-thiophen-3-ylethyl)urea
CID 23821299
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[1-(3,4-dichlorophenyl)ethylcarbamoylamino]methyl]benzamide
CID 134006547
3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
CID 106232553
2-[1-[(1-thiophen-3-ylethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81162908
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669

Frequently Asked Questions

What is the IUPAC name of 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid (CID 62844610) is 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid is CC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccsc1.
What is the InChIKey of 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid?
The InChIKey is UVZVPXSDCVYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(13-5-6-21-9-13)17-15(20)16-8-11-3-2-4-12(7-11)14(18)19/h2-7,9-10H,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid?
3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 62844610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).