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

C14H11Br2NOS — CID 4846218

IUPAC(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H11Br2NOS/c15-11-7-12(19-13(11)16)14(18)17-6-5-9-3-1-2-4-10(9)8-17/h1-4,7H,5-6,8H2
InChIKeyOVXKBAISMLXNKT-UHFFFAOYSA-N
MW401.12 g/mol
LogP4.47
Rot. Bonds1

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

(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 4846218) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID4846218
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H11Br2NOS/c15-11-7-12(19-13(11)16)14(18)17-6-5-9-3-1-2-4-10(9)8-17/h1-4,7H,5-6,8H2
InChIKeyOVXKBAISMLXNKT-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 4846218) is (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2C1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OVXKBAISMLXNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c15-11-7-12(19-13(11)16)14(18)17-6-5-9-3-1-2-4-10(9)8-17/h1-4,7H,5-6,8H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 401.12 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 4846218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).