2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one

C15H13ClN2OS — CID 66155065

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(CSc3ccccc3Cl)ncc21
InChIInChI=1S/C15H13ClN2OS/c16-11-4-1-2-7-14(11)20-9-15-17-8-10-12(18-15)5-3-6-13(10)19/h1-2,4,7-8H,3,5-6,9H2
InChIKeyOTOJQMUBGZNGRD-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.94
Rot. Bonds3

About 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one

2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 66155065) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID66155065
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(CSc3ccccc3Cl)ncc21
InChIInChI=1S/C15H13ClN2OS/c16-11-4-1-2-7-14(11)20-9-15-17-8-10-12(18-15)5-3-6-13(10)19/h1-2,4,7-8H,3,5-6,9H2
InChIKeyOTOJQMUBGZNGRD-UHFFFAOYSA-N
XLogP3.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one (CID 66155065) is 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(CSc3ccccc3Cl)ncc21.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is OTOJQMUBGZNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-11-4-1-2-7-14(11)20-9-15-17-8-10-12(18-15)5-3-6-13(10)19/h1-2,4,7-8H,3,5-6,9H2.
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 304.80 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 66155065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).