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

C15H21NO5S — CID 75449233

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(OC(=O)C(C)(CO)CO)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C15H21NO5S/c1-10(21-14(20)15(2,8-17)9-18)13(19)16-5-3-12-11(7-16)4-6-22-12/h4,6,10,17-18H,3,5,7-9H2,1-2H3
InChIKeyCEUYYXJQLMBHBK-UHFFFAOYSA-N
MW327.40 g/mol
LogP0.56
Rot. Bonds5

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

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 75449233) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID75449233
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(OC(=O)C(C)(CO)CO)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C15H21NO5S/c1-10(21-14(20)15(2,8-17)9-18)13(19)16-5-3-12-11(7-16)4-6-22-12/h4,6,10,17-18H,3,5,7-9H2,1-2H3
InChIKeyCEUYYXJQLMBHBK-UHFFFAOYSA-N
XLogP0.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55524955
(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] 2,6-dimethoxybenzoate
CID 71685540
[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] 2-(2-methylphenoxy)acetate
CID 55525249
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-phenylphenoxy)propan-1-one
CID 55607981
[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] 2H-chromene-3-carboxylate
CID 55540878
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 55525147
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55524730
[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

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] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 75449233) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(OC(=O)C(C)(CO)CO)C(=O)N1CCc2sccc2C1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is CEUYYXJQLMBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10(21-14(20)15(2,8-17)9-18)13(19)16-5-3-12-11(7-16)4-6-22-12/h4,6,10,17-18H,3,5,7-9H2,1-2H3.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 327.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 75449233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).