3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C19H20N2S — CID 174541075

IUPAC3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESc1cc2c3c(c1)c(C1CCNC1c1ccsc1)cn3CCC2
InChIInChI=1S/C19H20N2S/c1-3-13-4-2-9-21-11-17(16(5-1)19(13)21)15-6-8-20-18(15)14-7-10-22-12-14/h1,3,5,7,10-12,15,18,20H,2,4,6,8-9H2
InChIKeyPVPLPBXRGZXCSW-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.47
Rot. Bonds2

About 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 174541075) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID174541075
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESc1cc2c3c(c1)c(C1CCNC1c1ccsc1)cn3CCC2
InChIInChI=1S/C19H20N2S/c1-3-13-4-2-9-21-11-17(16(5-1)19(13)21)15-6-8-20-18(15)14-7-10-22-12-14/h1,3,5,7,10-12,15,18,20H,2,4,6,8-9H2
InChIKeyPVPLPBXRGZXCSW-UHFFFAOYSA-N
XLogP4.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 174541075) is 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is c1cc2c3c(c1)c(C1CCNC1c1ccsc1)cn3CCC2.
What is the InChIKey of 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is PVPLPBXRGZXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-3-13-4-2-9-21-11-17(16(5-1)19(13)21)15-6-8-20-18(15)14-7-10-22-12-14/h1,3,5,7,10-12,15,18,20H,2,4,6,8-9H2.
What are the key properties of 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 308.45 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 174541075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).