1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one

C19H30N2O2S — CID 24962009

IUPAC1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2sc(OCCCN3CCCC3)c(C)c2C1
InChIInChI=1S/C19H30N2O2S/c1-3-7-18(22)21-12-8-17-16(14-21)15(2)19(24-17)23-13-6-11-20-9-4-5-10-20/h3-14H2,1-2H3
InChIKeyWMUFZFPDJHTRAD-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.61
Rot. Bonds7

About 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one

1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one (PubChem CID 24962009) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
PubChem CID24962009
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2sc(OCCCN3CCCC3)c(C)c2C1
InChIInChI=1S/C19H30N2O2S/c1-3-7-18(22)21-12-8-17-16(14-21)15(2)19(24-17)23-13-6-11-20-9-4-5-10-20/h3-14H2,1-2H3
InChIKeyWMUFZFPDJHTRAD-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-piperidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
CID 24962736
N-propan-2-yl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 24962371
2-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 24960541
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 67026187
3-pyrrolidin-1-yl-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)propan-1-one
CID 112535595
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
3-piperidin-1-ylpropyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 142686707
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one?
The IUPAC name of 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one (CID 24962009) is 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one is CCCC(=O)N1CCc2sc(OCCCN3CCCC3)c(C)c2C1.
What is the InChIKey of 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one?
The InChIKey is WMUFZFPDJHTRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-7-18(22)21-12-8-17-16(14-21)15(2)19(24-17)23-13-6-11-20-9-4-5-10-20/h3-14H2,1-2H3.
What are the key properties of 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one?
1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one has a molecular weight of 350.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 24962009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).