1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline

C19H16ClNS — CID 90325783

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline
SMILESCCc1ccc2c(c1)CCN=C2c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClNS/c1-2-12-7-8-14-13(11-12)9-10-21-18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11H,2,9-10H2,1H3
InChIKeyILCFVCYMJCFPEA-UHFFFAOYSA-N
MW325.86 g/mol
LogP5.51
Rot. Bonds2

About 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline

1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline (PubChem CID 90325783) has the molecular formula C19H16ClNS and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline
PubChem CID90325783
Molecular FormulaC19H16ClNS
Molecular Weight325.86 g/mol
Exact Mass325.07
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline
SMILESCCc1ccc2c(c1)CCN=C2c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClNS/c1-2-12-7-8-14-13(11-12)9-10-21-18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11H,2,9-10H2,1H3
InChIKeyILCFVCYMJCFPEA-UHFFFAOYSA-N
XLogP5.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.86
LogP ≤ 55.51
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)-6-ethyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline (CID 90325783) is 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline is CCc1ccc2c(c1)CCN=C2c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline?
The InChIKey is ILCFVCYMJCFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNS/c1-2-12-7-8-14-13(11-12)9-10-21-18(14)19-17(20)15-5-3-4-6-16(15)22-19/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6-ethyl-3,4-dihydroisoquinoline has a molecular weight of 325.86 g/mol, XLogP of 5.51, 2 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)-6-ethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 90325783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).