methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate

C14H19NO3S — CID 79829730

IUPACmethyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(N)cc1OC)C(=O)OC
InChIInChI=1S/C14H19NO3S/c1-4-10(14(16)18-3)7-8-19-13-6-5-11(15)9-12(13)17-2/h5-7,9H,4,8,15H2,1-3H3
InChIKeyYPARWHPHVJJOFP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate

methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate (PubChem CID 79829730) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
PubChem CID79829730
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(N)cc1OC)C(=O)OC
InChIInChI=1S/C14H19NO3S/c1-4-10(14(16)18-3)7-8-19-13-6-5-11(15)9-12(13)17-2/h5-7,9H,4,8,15H2,1-3H3
InChIKeyYPARWHPHVJJOFP-UHFFFAOYSA-N
XLogP2.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 4-[(5-amino-2-pyridinyl)sulfanyl]-2-ethylbut-2-enoate
CID 77101481
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
CID 79830452
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate (CID 79829730) is methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate is CCC(=CCSc1ccc(N)cc1OC)C(=O)OC.
What is the InChIKey of methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate?
The InChIKey is YPARWHPHVJJOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10(14(16)18-3)7-8-19-13-6-5-11(15)9-12(13)17-2/h5-7,9H,4,8,15H2,1-3H3.
What are the key properties of methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate?
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate has a molecular weight of 281.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate is sourced from PubChem (CID 79829730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).