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

C19H19NOS — CID 68994312

IUPAC4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C19H19NOS/c1-20-11-15-10-16(21-2)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-22-19/h3-10,18H,11-12H2,1-2H3
InChIKeyDELHGKQNJWIBFE-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.49
Rot. Bonds2

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

4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 68994312) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID68994312
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIInChI=1S/C19H19NOS/c1-20-11-15-10-16(21-2)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-22-19/h3-10,18H,11-12H2,1-2H3
InChIKeyDELHGKQNJWIBFE-UHFFFAOYSA-N
XLogP4.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.49
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)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 68994312) is 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DELHGKQNJWIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-20-11-15-10-16(21-2)4-5-17(15)18(12-20)13-3-6-19-14(9-13)7-8-22-19/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 309.43 g/mol, XLogP of 4.49, 2 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)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).