[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

C17H16N2O2S — CID 54597194

IUPAC[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(Cc1ccccc1C#N)C2
InChIInChI=1S/C17H16N2O2S/c1-12(20)21-17-8-15-11-19(7-6-16(15)22-17)10-14-5-3-2-4-13(14)9-18/h2-5,8H,6-7,10-11H2,1H3
InChIKeyKPEODKSJPBHQJF-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.10
Rot. Bonds3

About [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (PubChem CID 54597194) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.

Molecular Properties

Compound Name[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
PubChem CID54597194
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(Cc1ccccc1C#N)C2
InChIInChI=1S/C17H16N2O2S/c1-12(20)21-17-8-15-11-19(7-6-16(15)22-17)10-14-5-3-2-4-13(14)9-18/h2-5,8H,6-7,10-11H2,1H3
InChIKeyKPEODKSJPBHQJF-UHFFFAOYSA-N
XLogP3.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The IUPAC name of [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (CID 54597194) is [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.
What is the SMILES notation for [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The canonical SMILES for [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is CC(=O)Oc1cc2c(s1)CCN(Cc1ccccc1C#N)C2.
What is the InChIKey of [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The InChIKey is KPEODKSJPBHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12(20)21-17-8-15-11-19(7-6-16(15)22-17)10-14-5-3-2-4-13(14)9-18/h2-5,8H,6-7,10-11H2,1H3.
What are the key properties of [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
[5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate has a molecular weight of 312.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-cyanophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is sourced from PubChem (CID 54597194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).