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

C19H16N2S — CID 68995587

IUPAC4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C19H16N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,11-12H2,1H3
InChIKeyVBHKUWHGDVHSSQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.35
Rot. Bonds1

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

4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 68995587) has the molecular formula C19H16N2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID68995587
Molecular FormulaC19H16N2S
Molecular Weight304.42 g/mol
Exact Mass304.10
IUPAC Name4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C19H16N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,11-12H2,1H3
InChIKeyVBHKUWHGDVHSSQ-UHFFFAOYSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 68995587) is 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is CN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is VBHKUWHGDVHSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S/c1-21-11-16-8-13(10-20)2-4-17(16)18(12-21)14-3-5-19-15(9-14)6-7-22-19/h2-9,18H,11-12H2,1H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 304.42 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 68995587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).