(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide

C19H22N2O2S — CID 142191015

IUPAC(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide
SMILESCOc1ccc(-c2cccc(C)c2)c(CNC(=O)/C(S)=C(\C)N)c1
InChIInChI=1S/C19H22N2O2S/c1-12-5-4-6-14(9-12)17-8-7-16(23-3)10-15(17)11-21-19(22)18(24)13(2)20/h4-10,24H,11,20H2,1-3H3,(H,21,22)/b18-13-
InChIKeyBHFQWEOMGFAVSB-AQTBWJFISA-N
MW342.46 g/mol
LogP3.41
Rot. Bonds5

About (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide

(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide (PubChem CID 142191015) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide
PubChem CID142191015
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide
SMILESCOc1ccc(-c2cccc(C)c2)c(CNC(=O)/C(S)=C(\C)N)c1
InChIInChI=1S/C19H22N2O2S/c1-12-5-4-6-14(9-12)17-8-7-16(23-3)10-15(17)11-21-19(22)18(24)13(2)20/h4-10,24H,11,20H2,1-3H3,(H,21,22)/b18-13-
InChIKeyBHFQWEOMGFAVSB-AQTBWJFISA-N
XLogP3.41
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoate
CID 52918587
methane;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
CID 162205972
N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzamide
CID 33097699
9H-fluoren-9-ylmethyl N-[[2-[3-(hydroxymethyl)phenyl]-5-methoxyphenyl]methyl]carbamate
CID 135353911
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
3-[2-(3-methylphenyl)phenyl]propanamide
CID 155236567
(2,4-dimethoxyphenyl)methylurea
CID 53362457
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319409
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130465529
N-[2-(4-methoxyphenyl)ethyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 108984688

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide?
The IUPAC name of (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide (CID 142191015) is (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide?
The canonical SMILES for (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide is COc1ccc(-c2cccc(C)c2)c(CNC(=O)/C(S)=C(\C)N)c1.
What is the InChIKey of (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide?
The InChIKey is BHFQWEOMGFAVSB-AQTBWJFISA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-5-4-6-14(9-12)17-8-7-16(23-3)10-15(17)11-21-19(22)18(24)13(2)20/h4-10,24H,11,20H2,1-3H3,(H,21,22)/b18-13-.
What are the key properties of (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide?
(Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide has a molecular weight of 342.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[[5-methoxy-2-(3-methylphenyl)phenyl]methyl]-2-sulfanylbut-2-enamide is sourced from PubChem (CID 142191015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).