1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline

C19H18ClNS — CID 71115961

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(C)C2c1sc2ccccc2c1Cl
InChIInChI=1S/C19H18ClNS/c1-12-7-8-14-13(11-12)9-10-21(2)18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11,18H,9-10H2,1-2H3
InChIKeyVJDGPJQWEQSJGY-UHFFFAOYSA-N
MW327.88 g/mol
LogP5.44
Rot. Bonds1

About 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline

1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 71115961) has the molecular formula C19H18ClNS and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID71115961
Molecular FormulaC19H18ClNS
Molecular Weight327.88 g/mol
Exact Mass327.08
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(C)C2c1sc2ccccc2c1Cl
InChIInChI=1S/C19H18ClNS/c1-12-7-8-14-13(11-12)9-10-21(2)18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11,18H,9-10H2,1-2H3
InChIKeyVJDGPJQWEQSJGY-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.88
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline (CID 71115961) is 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CCN(C)C2c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is VJDGPJQWEQSJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNS/c1-12-7-8-14-13(11-12)9-10-21(2)18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.88 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71115961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).