(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

C16H23NO2S — CID 64733209

IUPAC(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2NCCc3sccc32)C1
InChIInChI=1S/C16H23NO2S/c1-10-7-11(2)9-12(8-10)19-16(18)15-13-4-6-20-14(13)3-5-17-15/h4,6,10-12,15,17H,3,5,7-9H2,1-2H3
InChIKeyHQKORQBJYUTWPA-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.30
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (PubChem CID 64733209) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
PubChem CID64733209
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2NCCc3sccc32)C1
InChIInChI=1S/C16H23NO2S/c1-10-7-11(2)9-12(8-10)19-16(18)15-13-4-6-20-14(13)3-5-17-15/h4,6,10-12,15,17H,3,5,7-9H2,1-2H3
InChIKeyHQKORQBJYUTWPA-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (CID 64733209) is (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is CC1CC(C)CC(OC(=O)C2NCCc3sccc32)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is HQKORQBJYUTWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-10-7-11(2)9-12(8-10)19-16(18)15-13-4-6-20-14(13)3-5-17-15/h4,6,10-12,15,17H,3,5,7-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
(3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 64733209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).