7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline

C26H21N3S — CID 11625645

IUPAC7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ccc4cncnc4c3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C26H21N3S/c1-29-14-21-10-17(18-6-7-20-13-27-16-28-24(20)11-18)8-9-22(21)23(15-29)26-12-19-4-2-3-5-25(19)30-26/h2-13,16,23H,14-15H2,1H3
InChIKeyNLCKXYLZJDCXEW-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.09
Rot. Bonds2

About 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline

7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (PubChem CID 11625645) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.

Molecular Properties

Compound Name7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
PubChem CID11625645
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ccc4cncnc4c3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C26H21N3S/c1-29-14-21-10-17(18-6-7-20-13-27-16-28-24(20)11-18)8-9-22(21)23(15-29)26-12-19-4-2-3-5-25(19)30-26/h2-13,16,23H,14-15H2,1H3
InChIKeyNLCKXYLZJDCXEW-UHFFFAOYSA-N
XLogP6.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The IUPAC name of 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (CID 11625645) is 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.
What is the SMILES notation for 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The canonical SMILES for 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is CN1Cc2cc(-c3ccc4cncnc4c3)ccc2C(c2cc3ccccc3s2)C1.
What is the InChIKey of 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The InChIKey is NLCKXYLZJDCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-29-14-21-10-17(18-6-7-20-13-27-16-28-24(20)11-18)8-9-22(21)23(15-29)26-12-19-4-2-3-5-25(19)30-26/h2-13,16,23H,14-15H2,1H3.
What are the key properties of 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline has a molecular weight of 407.54 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is sourced from PubChem (CID 11625645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).