4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline

C23H21N3OS — CID 68995518

IUPAC4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(-c2ccncn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1
InChIInChI=1S/C23H21N3OS/c1-26-12-19(16-4-3-15-8-10-28-22(15)11-16)17-5-6-18(21-7-9-24-14-25-21)23(27-2)20(17)13-26/h3-11,14,19H,12-13H2,1-2H3
InChIKeyCWZFJGOEDDQJAW-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.94
Rot. Bonds3

About 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68995518) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68995518
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESCOc1c(-c2ccncn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1
InChIInChI=1S/C23H21N3OS/c1-26-12-19(16-4-3-15-8-10-28-22(15)11-16)17-5-6-18(21-7-9-24-14-25-21)23(27-2)20(17)13-26/h3-11,14,19H,12-13H2,1-2H3
InChIKeyCWZFJGOEDDQJAW-UHFFFAOYSA-N
XLogP4.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline (CID 68995518) is 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is COc1c(-c2ccncn2)ccc2c1CN(C)CC2c1ccc2ccsc2c1.
What is the InChIKey of 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CWZFJGOEDDQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-26-12-19(16-4-3-15-8-10-28-22(15)11-16)17-5-6-18(21-7-9-24-14-25-21)23(27-2)20(17)13-26/h3-11,14,19H,12-13H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 387.51 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-6-yl)-8-methoxy-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68995518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).