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

C22H19N3S — CID 11602891

IUPAC4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ccncn3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H19N3S/c1-25-12-17-10-15(20-8-9-23-14-24-20)6-7-18(17)19(13-25)22-11-16-4-2-3-5-21(16)26-22/h2-11,14,19H,12-13H2,1H3
InChIKeyJKQKHFJKKGCMPH-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.94
Rot. Bonds2

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

4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 11602891) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID11602891
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ccncn3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C22H19N3S/c1-25-12-17-10-15(20-8-9-23-14-24-20)6-7-18(17)19(13-25)22-11-16-4-2-3-5-21(16)26-22/h2-11,14,19H,12-13H2,1H3
InChIKeyJKQKHFJKKGCMPH-UHFFFAOYSA-N
XLogP4.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (CID 11602891) is 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3ccncn3)ccc2C(c2cc3ccccc3s2)C1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JKQKHFJKKGCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-25-12-17-10-15(20-8-9-23-14-24-20)6-7-18(17)19(13-25)22-11-16-4-2-3-5-21(16)26-22/h2-11,14,19H,12-13H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 357.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11602891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).