3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone

C19H22N2OS — CID 45198787

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone
SMILESCN1CCCC1c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H22N2OS/c1-20-11-4-7-16(20)17-8-9-18(23-17)19(22)21-12-10-14-5-2-3-6-15(14)13-21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3
InChIKeyKHCKBYRTWIINSU-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.71
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone (PubChem CID 45198787) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone
PubChem CID45198787
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone
SMILESCN1CCCC1c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H22N2OS/c1-20-11-4-7-16(20)17-8-9-18(23-17)19(22)21-12-10-14-5-2-3-6-15(14)13-21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3
InChIKeyKHCKBYRTWIINSU-UHFFFAOYSA-N
XLogP3.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone (CID 45198787) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone is CN1CCCC1c1ccc(C(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone?
The InChIKey is KHCKBYRTWIINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-20-11-4-7-16(20)17-8-9-18(23-17)19(22)21-12-10-14-5-2-3-6-15(14)13-21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone has a molecular weight of 326.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 45198787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).