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

C19H18N2O3S — CID 3591138

IUPAC3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2c(SC)nc3ccccc32)cc1OC
InChIInChI=1S/C19H18N2O3S/c1-23-16-10-8-13(12-17(16)24-2)9-11-18(22)21-15-7-5-4-6-14(15)20-19(21)25-3/h4-12H,1-3H3
InChIKeyMKSYZAUUGFXDHI-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.13
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one (PubChem CID 3591138) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
PubChem CID3591138
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2c(SC)nc3ccccc32)cc1OC
InChIInChI=1S/C19H18N2O3S/c1-23-16-10-8-13(12-17(16)24-2)9-11-18(22)21-15-7-5-4-6-14(15)20-19(21)25-3/h4-12H,1-3H3
InChIKeyMKSYZAUUGFXDHI-UHFFFAOYSA-N
XLogP4.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.13
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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Related Compounds

1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2830768
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one (CID 3591138) is 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)n2c(SC)nc3ccccc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
The InChIKey is MKSYZAUUGFXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-23-16-10-8-13(12-17(16)24-2)9-11-18(22)21-15-7-5-4-6-14(15)20-19(21)25-3/h4-12H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one has a molecular weight of 354.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2-methylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3591138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).