(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide

C17H14N2O3S — CID 6447933

IUPAC(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(CSc2ccccc2)c1)C(N)=O
InChIInChI=1S/C17H14N2O3S/c18-9-12(17(19)22)6-11-7-13(16(21)15(20)8-11)10-23-14-4-2-1-3-5-14/h1-8,20-21H,10H2,(H2,19,22)/b12-6+
InChIKeyBIMTVOGHGRSMBT-WUXMJOGZSA-N
MW326.38 g/mol
LogP2.78
Rot. Bonds5

About (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide (PubChem CID 6447933) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
PubChem CID6447933
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(CSc2ccccc2)c1)C(N)=O
InChIInChI=1S/C17H14N2O3S/c18-9-12(17(19)22)6-11-7-13(16(21)15(20)8-11)10-23-14-4-2-1-3-5-14/h1-8,20-21H,10H2,(H2,19,22)/b12-6+
InChIKeyBIMTVOGHGRSMBT-WUXMJOGZSA-N
XLogP2.78
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
CID 6447934
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011
(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
CID 58066442
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide (CID 6447933) is (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(CSc2ccccc2)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide?
The InChIKey is BIMTVOGHGRSMBT-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-9-12(17(19)22)6-11-7-13(16(21)15(20)8-11)10-23-14-4-2-1-3-5-14/h1-8,20-21H,10H2,(H2,19,22)/b12-6+.
What are the key properties of (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide has a molecular weight of 326.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6447933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).