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

C20H32N2O2S — CID 87455027

IUPAC3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal
SMILESCC(C)(CC=O)CN1CCc2cc(OCCCN3CCCC3)sc2C1
InChIInChI=1S/C20H32N2O2S/c1-20(2,7-12-23)16-22-11-6-17-14-19(25-18(17)15-22)24-13-5-10-21-8-3-4-9-21/h12,14H,3-11,13,15-16H2,1-2H3
InChIKeyQDNVNXWFJKRZDT-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.59
Rot. Bonds9

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

3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal (PubChem CID 87455027) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal
PubChem CID87455027
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal
SMILESCC(C)(CC=O)CN1CCc2cc(OCCCN3CCCC3)sc2C1
InChIInChI=1S/C20H32N2O2S/c1-20(2,7-12-23)16-22-11-6-17-14-19(25-18(17)15-22)24-13-5-10-21-8-3-4-9-21/h12,14H,3-11,13,15-16H2,1-2H3
InChIKeyQDNVNXWFJKRZDT-UHFFFAOYSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 67026187
6-(4-methylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 24947409
6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 24947596
N-propan-2-yl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 24962371
1-[2-(3-piperidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butan-1-one
CID 24962736
7-phenyl-2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbaldehyde
CID 24947784
2-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 24960541
4-[3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)propyl]morpholine
CID 67026221
2-pentoxy-5-prop-2-enyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 70128877
3-piperidin-1-ylpropyl formate
CID 54144211
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal?
The IUPAC name of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal (CID 87455027) is 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal.
What is the SMILES notation for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal?
The canonical SMILES for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal is CC(C)(CC=O)CN1CCc2cc(OCCCN3CCCC3)sc2C1.
What is the InChIKey of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal?
The InChIKey is QDNVNXWFJKRZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-20(2,7-12-23)16-22-11-6-17-14-19(25-18(17)15-22)24-13-5-10-21-8-3-4-9-21/h12,14H,3-11,13,15-16H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal?
3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal has a molecular weight of 364.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(3-pyrrolidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]butanal is sourced from PubChem (CID 87455027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).