4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid

C13H17NO3S — CID 79511170

IUPAC4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-9(13(15)16)6-7-18-12-8-10(17-2)4-5-11(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyFPDAUSDIIVLGDJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.79
Rot. Bonds6

About 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid

4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid (PubChem CID 79511170) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
PubChem CID79511170
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-9(13(15)16)6-7-18-12-8-10(17-2)4-5-11(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyFPDAUSDIIVLGDJ-UHFFFAOYSA-N
XLogP2.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79532965
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
4-(4-amino-3-chlorophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79150021
2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
CID 146268756
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 174976640

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid (CID 79511170) is 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid is CCC(=CCSc1cc(OC)ccc1N)C(=O)O.
What is the InChIKey of 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid?
The InChIKey is FPDAUSDIIVLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9(13(15)16)6-7-18-12-8-10(17-2)4-5-11(12)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid?
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79511170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).