2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

C14H14BrNS — CID 785809

IUPAC2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1csc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C14H14BrNS/c15-13-7-14(17-10-13)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10H,5-6,8-9H2
InChIKeyKAABBGCMZRLVRB-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.07
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 785809) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID785809
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1csc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C14H14BrNS/c15-13-7-14(17-10-13)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10H,5-6,8-9H2
InChIKeyKAABBGCMZRLVRB-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 785809) is 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is Brc1csc(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KAABBGCMZRLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c15-13-7-14(17-10-13)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10H,5-6,8-9H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 308.24 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 785809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).