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

C15H14BrNOS — CID 79933620

IUPAC(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)sc1Br
InChIInChI=1S/C15H14BrNOS/c1-10-8-13(19-14(10)16)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5,8H,6-7,9H2,1H3
InChIKeyVTDHKEMDFLVQMB-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.02
Rot. Bonds1

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

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 79933620) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID79933620
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)sc1Br
InChIInChI=1S/C15H14BrNOS/c1-10-8-13(19-14(10)16)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5,8H,6-7,9H2,1H3
InChIKeyVTDHKEMDFLVQMB-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
[4-bromo-5-(hydroxymethyl)thiophen-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 19261302
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 79964024
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
(5-bromo-4-methylthiophen-2-yl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 79955750
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 83212525

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 79933620) is (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1cc(C(=O)N2CCc3ccccc3C2)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VTDHKEMDFLVQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-10-8-13(19-14(10)16)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5,8H,6-7,9H2,1H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 336.25 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 79933620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).