(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C14H12ClNOS — CID 1246049

IUPAC(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)16-8-7-10-3-1-2-4-11(10)9-16/h1-6H,7-9H2
InChIKeyLGIBIRRZLQXDSY-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.60
Rot. Bonds1

About (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1246049) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID1246049
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)16-8-7-10-3-1-2-4-11(10)9-16/h1-6H,7-9H2
InChIKeyLGIBIRRZLQXDSY-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1246049) is (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Cl)s1)N1CCc2ccccc2C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is LGIBIRRZLQXDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-13-6-5-12(18-13)14(17)16-8-7-10-3-1-2-4-11(10)9-16/h1-6H,7-9H2.
What are the key properties of (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 277.78 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1246049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).