2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid

C18H17NO3S — CID 23561546

IUPAC2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
SMILESC=C(C)C(=O)Nc1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H17NO3S/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22)
InChIKeyGFMPVJLWESEIAW-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid

2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid (PubChem CID 23561546) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
PubChem CID23561546
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
SMILESC=C(C)C(=O)Nc1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H17NO3S/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22)
InChIKeyGFMPVJLWESEIAW-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
4-methylaniline;2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetate;propyl 2-methylprop-2-enoate
CID 90995095
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
2-(4-acetamidophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 19631343
N-[4-[N-acetyl-4-(N-acetylanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 101072014
2-[[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785363

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid (CID 23561546) is 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid is C=C(C)C(=O)Nc1ccc(SC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid?
The InChIKey is GFMPVJLWESEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12(2)17(20)19-14-8-10-15(11-9-14)23-16(18(21)22)13-6-4-3-5-7-13/h3-11,16H,1H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid?
2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid has a molecular weight of 327.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 23561546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).