N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide

C21H23NO3S — CID 18276892

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NC2CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H23NO3S/c1-4-7-14-12-15(13-18(24-2)20(14)25-3)21(23)22-17-10-11-26-19-9-6-5-8-16(17)19/h4-6,8-9,12-13,17H,1,7,10-11H2,2-3H3,(H,22,23)
InChIKeyNOAFNCXTFBZOBC-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.40
Rot. Bonds6

About N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 18276892) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID18276892
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NC2CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H23NO3S/c1-4-7-14-12-15(13-18(24-2)20(14)25-3)21(23)22-17-10-11-26-19-9-6-5-8-16(17)19/h4-6,8-9,12-13,17H,1,7,10-11H2,2-3H3,(H,22,23)
InChIKeyNOAFNCXTFBZOBC-UHFFFAOYSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
N-(4-hydroxycyclohexyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 86911892
3,4-dimethoxy-5-prop-2-enyl-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 43046830
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874
2-(5-chloro-2-methoxyphenyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24547806
3,4-dimethoxy-5-prop-2-enyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 35359192
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-(2-fluorophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17413361
N-(2-bromophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31841522
3-chloro-4,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2671208
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585
N-(2-acetylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31842136

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 18276892) is N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NC2CCSc3ccccc32)cc(OC)c1OC.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is NOAFNCXTFBZOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-7-14-12-15(13-18(24-2)20(14)25-3)21(23)22-17-10-11-26-19-9-6-5-8-16(17)19/h4-6,8-9,12-13,17H,1,7,10-11H2,2-3H3,(H,22,23).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 18276892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).