N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H22N2O3S — CID 72689544

IUPACN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2SC(C)CC#N)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-15(12-13-22)27-20-7-5-4-6-17(20)23-21(24)11-9-16-8-10-18(25-2)19(14-16)26-3/h4-11,14-15H,12H2,1-3H3,(H,23,24)
InChIKeyAVIVVGKBBHCHGQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.75
Rot. Bonds8

About N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 72689544) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID72689544
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2SC(C)CC#N)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-15(12-13-22)27-20-7-5-4-6-17(20)23-21(24)11-9-16-8-10-18(25-2)19(14-16)26-3/h4-11,14-15H,12H2,1-3H3,(H,23,24)
InChIKeyAVIVVGKBBHCHGQ-UHFFFAOYSA-N
XLogP4.75
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 55493412
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
3-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyanilino)phenyl]prop-2-enamide
CID 3469016
3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide
CID 123922877
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46636723
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 72689544) is N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccccc2SC(C)CC#N)cc1OC.
What is the InChIKey of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is AVIVVGKBBHCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15(12-13-22)27-20-7-5-4-6-17(20)23-21(24)11-9-16-8-10-18(25-2)19(14-16)26-3/h4-11,14-15H,12H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 72689544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).