4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

C19H19NS — CID 68995742

IUPAC4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C19H19NS/c1-13-3-5-17-16(9-13)11-20(2)12-18(17)14-4-6-19-15(10-14)7-8-21-19/h3-10,18H,11-12H2,1-2H3
InChIKeyKILGJUZHPOSPFN-UHFFFAOYSA-N
MW293.44 g/mol
LogP4.79
Rot. Bonds1

About 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 68995742) has the molecular formula C19H19NS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID68995742
Molecular FormulaC19H19NS
Molecular Weight293.44 g/mol
Exact Mass293.12
IUPAC Name4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C19H19NS/c1-13-3-5-17-16(9-13)11-20(2)12-18(17)14-4-6-19-15(10-14)7-8-21-19/h3-10,18H,11-12H2,1-2H3
InChIKeyKILGJUZHPOSPFN-UHFFFAOYSA-N
XLogP4.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (CID 68995742) is 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KILGJUZHPOSPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS/c1-13-3-5-17-16(9-13)11-20(2)12-18(17)14-4-6-19-15(10-14)7-8-21-19/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 293.44 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68995742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).