4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine

C18H25NO2S — CID 177305242

IUPAC4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine
SMILESCCCC1=CSC2CNCC(c3ccc(OC)c(OC)c3)C12
InChIInChI=1S/C18H25NO2S/c1-4-5-13-11-22-17-10-19-9-14(18(13)17)12-6-7-15(20-2)16(8-12)21-3/h6-8,11,14,17-19H,4-5,9-10H2,1-3H3
InChIKeyNCMHUPLFQFRRHE-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.81
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine

4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine (PubChem CID 177305242) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine
PubChem CID177305242
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine
SMILESCCCC1=CSC2CNCC(c3ccc(OC)c(OC)c3)C12
InChIInChI=1S/C18H25NO2S/c1-4-5-13-11-22-17-10-19-9-14(18(13)17)12-6-7-15(20-2)16(8-12)21-3/h6-8,11,14,17-19H,4-5,9-10H2,1-3H3
InChIKeyNCMHUPLFQFRRHE-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine (CID 177305242) is 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine is CCCC1=CSC2CNCC(c3ccc(OC)c(OC)c3)C12.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine?
The InChIKey is NCMHUPLFQFRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-4-5-13-11-22-17-10-19-9-14(18(13)17)12-6-7-15(20-2)16(8-12)21-3/h6-8,11,14,17-19H,4-5,9-10H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine?
4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine has a molecular weight of 319.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-propyl-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridine is sourced from PubChem (CID 177305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).