2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid

C16H18N2O3S — CID 46991021

IUPAC2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid
SMILESCC(Cc1cccs1)NC(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C16H18N2O3S/c1-11(8-14-6-3-7-22-14)18-16(21)12-4-2-5-13(9-12)17-10-15(19)20/h2-7,9,11,17H,8,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIHESGOIYAUNZRA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.61
Rot. Bonds7

About 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid

2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid (PubChem CID 46991021) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid
PubChem CID46991021
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid
SMILESCC(Cc1cccs1)NC(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C16H18N2O3S/c1-11(8-14-6-3-7-22-14)18-16(21)12-4-2-5-13(9-12)17-10-15(19)20/h2-7,9,11,17H,8,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIHESGOIYAUNZRA-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
3-chloro-N-[(2R)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2330910
3-iodo-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 60722842
3,4-dihydroxy-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103956007
3,4-dichloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 18711929
4-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 43705091
4-fluoro-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 63212844
3-bromo-4-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79467456
2-bromo-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 103752713
N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95573285
2-amino-N-(1-thiophen-2-ylpropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349627
N-butan-2-yl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54835244

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid (CID 46991021) is 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid is CC(Cc1cccs1)NC(=O)c1cccc(NCC(=O)O)c1.
What is the InChIKey of 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid?
The InChIKey is IHESGOIYAUNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(8-14-6-3-7-22-14)18-16(21)12-4-2-5-13(9-12)17-10-15(19)20/h2-7,9,11,17H,8,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid?
2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-thiophen-2-ylpropan-2-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 46991021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).