(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

C20H20N2O3S — CID 5346526

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
SMILESCCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10+
InChIKeyNJKXCECKMAPPHS-ZRDIBKRKSA-N
MW368.46 g/mol
LogP4.52
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one (PubChem CID 5346526) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
PubChem CID5346526
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
SMILESCCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10+
InChIKeyNJKXCECKMAPPHS-ZRDIBKRKSA-N
XLogP4.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one (CID 5346526) is (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The InChIKey is NJKXCECKMAPPHS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one has a molecular weight of 368.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5346526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).