2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C16H18N2OS2 — CID 43302382

IUPAC2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCc3sccc3C2)c(N)c1
InChIInChI=1S/C16H18N2OS2/c1-11-2-3-15(13(17)8-11)21-10-16(19)18-6-4-14-12(9-18)5-7-20-14/h2-3,5,7-8H,4,6,9-10,17H2,1H3
InChIKeyDSVGACBNCKZUIK-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.32
Rot. Bonds3

About 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 43302382) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID43302382
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCc3sccc3C2)c(N)c1
InChIInChI=1S/C16H18N2OS2/c1-11-2-3-15(13(17)8-11)21-10-16(19)18-6-4-14-12(9-18)5-7-20-14/h2-3,5,7-8H,4,6,9-10,17H2,1H3
InChIKeyDSVGACBNCKZUIK-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 79525560
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2,5-dimethylanilino)ethanone
CID 37201756
2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17459105
2-(2-aminobutylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 66229432
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(2,5-dimethylphenoxy)pentan-1-one
CID 47721238
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoate
CID 61498759
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
2-(4-aminophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 119700080
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-3-phenylpentan-1-one
CID 146123854

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 43302382) is 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is Cc1ccc(SCC(=O)N2CCc3sccc3C2)c(N)c1.
What is the InChIKey of 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is DSVGACBNCKZUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-11-2-3-15(13(17)8-11)21-10-16(19)18-6-4-14-12(9-18)5-7-20-14/h2-3,5,7-8H,4,6,9-10,17H2,1H3.
What are the key properties of 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 318.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 43302382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).