5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline

C16H13NS — CID 134964303

IUPAC5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline
SMILESC1=C(c2ccsc2)N2CCC=C2c2ccccc21
InChIInChI=1S/C16H13NS/c1-2-5-14-12(4-1)10-16(13-7-9-18-11-13)17-8-3-6-15(14)17/h1-2,4-7,9-11H,3,8H2
InChIKeyMCBXJQGIKHIUTP-UHFFFAOYSA-N
MW251.35 g/mol
LogP4.31
Rot. Bonds1

About 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline

5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline (PubChem CID 134964303) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline
PubChem CID134964303
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline
SMILESC1=C(c2ccsc2)N2CCC=C2c2ccccc21
InChIInChI=1S/C16H13NS/c1-2-5-14-12(4-1)10-16(13-7-9-18-11-13)17-8-3-6-15(14)17/h1-2,4-7,9-11H,3,8H2
InChIKeyMCBXJQGIKHIUTP-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline (CID 134964303) is 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline is C1=C(c2ccsc2)N2CCC=C2c2ccccc21.
What is the InChIKey of 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline?
The InChIKey is MCBXJQGIKHIUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-2-5-14-12(4-1)10-16(13-7-9-18-11-13)17-8-3-6-15(14)17/h1-2,4-7,9-11H,3,8H2.
What are the key properties of 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline?
5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline has a molecular weight of 251.35 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-3-yl-2,3-dihydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 134964303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).