[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C18H18ClNO3S2 — CID 55525147

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)C(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C18H18ClNO3S2/c1-11(17(21)20-7-5-16-12(10-20)6-8-25-16)23-18(22)14-9-13(24-2)3-4-15(14)19/h3-4,6,8-9,11H,5,7,10H2,1-2H3
InChIKeyLLPLIJJJODXOLY-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.25
Rot. Bonds4

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 55525147) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID55525147
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)C(=O)N2CCc3sccc3C2)c1
InChIInChI=1S/C18H18ClNO3S2/c1-11(17(21)20-7-5-16-12(10-20)6-8-25-16)23-18(22)14-9-13(24-2)3-4-15(14)19/h3-4,6,8-9,11H,5,7,10H2,1-2H3
InChIKeyLLPLIJJJODXOLY-UHFFFAOYSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55540727
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 71685540
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55526293
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 75449233
[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2103450
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 55525807
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538053
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012685
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 55540878

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 55525147) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OC(C)C(=O)N2CCc3sccc3C2)c1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is LLPLIJJJODXOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-11(17(21)20-7-5-16-12(10-20)6-8-25-16)23-18(22)14-9-13(24-2)3-4-15(14)19/h3-4,6,8-9,11H,5,7,10H2,1-2H3.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 395.93 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 55525147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).