7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

C20H21N3OS — CID 167803937

IUPAC7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(c1ncnc3ccc(SC)cc13)CC2
InChIInChI=1S/C20H21N3OS/c1-24-16-4-3-14-7-9-23(10-8-15(14)11-16)20-18-12-17(25-2)5-6-19(18)21-13-22-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPRRQJGKPKIZYKW-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.97
Rot. Bonds3

About 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 167803937) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID167803937
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(c1ncnc3ccc(SC)cc13)CC2
InChIInChI=1S/C20H21N3OS/c1-24-16-4-3-14-7-9-23(10-8-15(14)11-16)20-18-12-17(25-2)5-6-19(18)21-13-22-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPRRQJGKPKIZYKW-UHFFFAOYSA-N
XLogP3.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 167803937) is 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(c1ncnc3ccc(SC)cc13)CC2.
What is the InChIKey of 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PRRQJGKPKIZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-24-16-4-3-14-7-9-23(10-8-15(14)11-16)20-18-12-17(25-2)5-6-19(18)21-13-22-20/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 351.48 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 167803937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).