(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide

C16H16N2O2S — CID 174308218

IUPAC(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1cccc(SNc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c1-20-17-16(19)11-10-13-6-5-9-15(12-13)21-18-14-7-3-2-4-8-14/h2-12,18H,1H3,(H,17,19)/b11-10+
InChIKeyCWKVGJYURGYKEO-ZHACJKMWSA-N
MW300.38 g/mol
LogP3.50
Rot. Bonds6

About (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide

(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide (PubChem CID 174308218) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide
PubChem CID174308218
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1cccc(SNc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c1-20-17-16(19)11-10-13-6-5-9-15(12-13)21-18-14-7-3-2-4-8-14/h2-12,18H,1H3,(H,17,19)/b11-10+
InChIKeyCWKVGJYURGYKEO-ZHACJKMWSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-anilinosulfanylphenyl)-N,2-dihydroxyprop-2-enamide
CID 145360332
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-methyl-5-phenylpenta-2,4-dienamide
CID 85330809
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide?
The IUPAC name of (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide (CID 174308218) is (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide.
What is the SMILES notation for (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide?
The canonical SMILES for (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide is CONC(=O)/C=C/c1cccc(SNc2ccccc2)c1.
What is the InChIKey of (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide?
The InChIKey is CWKVGJYURGYKEO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-17-16(19)11-10-13-6-5-9-15(12-13)21-18-14-7-3-2-4-8-14/h2-12,18H,1H3,(H,17,19)/b11-10+.
What are the key properties of (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide?
(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide has a molecular weight of 300.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide is sourced from PubChem (CID 174308218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).