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

C26H21N3S — CID 11668642

IUPAC2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ncc4ccccc4n3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C26H21N3S/c1-29-15-20-12-18(26-27-14-19-7-2-4-8-23(19)28-26)10-11-21(20)22(16-29)25-13-17-6-3-5-9-24(17)30-25/h2-14,22H,15-16H2,1H3
InChIKeyJTZCZUKRAQQIEE-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.09
Rot. Bonds2

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

2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (PubChem CID 11668642) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
PubChem CID11668642
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
SMILESCN1Cc2cc(-c3ncc4ccccc4n3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C26H21N3S/c1-29-15-20-12-18(26-27-14-19-7-2-4-8-23(19)28-26)10-11-21(20)22(16-29)25-13-17-6-3-5-9-24(17)30-25/h2-14,22H,15-16H2,1H3
InChIKeyJTZCZUKRAQQIEE-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 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline (CID 11668642) is 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is CN1Cc2cc(-c3ncc4ccccc4n3)ccc2C(c2cc3ccccc3s2)C1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
The InChIKey is JTZCZUKRAQQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-29-15-20-12-18(26-27-14-19-7-2-4-8-23(19)28-26)10-11-21(20)22(16-29)25-13-17-6-3-5-9-24(17)30-25/h2-14,22H,15-16H2,1H3.
What are the key properties of 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline?
2-[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 2-[4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline is sourced from PubChem (CID 11668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).