(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone

C16H13NOS — CID 114970959

IUPAC(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
SMILESCc1cc(C(=O)c2cccc3cnccc23)sc1C
InChIInChI=1S/C16H13NOS/c1-10-8-15(19-11(10)2)16(18)14-5-3-4-12-9-17-7-6-13(12)14/h3-9H,1-2H3
InChIKeyBLPKLDKPDCBUQV-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.14
Rot. Bonds2

About (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone

(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone (PubChem CID 114970959) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
PubChem CID114970959
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
SMILESCc1cc(C(=O)c2cccc3cnccc23)sc1C
InChIInChI=1S/C16H13NOS/c1-10-8-15(19-11(10)2)16(18)14-5-3-4-12-9-17-7-6-13(12)14/h3-9H,1-2H3
InChIKeyBLPKLDKPDCBUQV-UHFFFAOYSA-N
XLogP4.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
CID 129114071
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone (CID 114970959) is (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone is Cc1cc(C(=O)c2cccc3cnccc23)sc1C.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone?
The InChIKey is BLPKLDKPDCBUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c1-10-8-15(19-11(10)2)16(18)14-5-3-4-12-9-17-7-6-13(12)14/h3-9H,1-2H3.
What are the key properties of (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone?
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone has a molecular weight of 267.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 114970959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).