7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H7BrClN3OS — CID 177325795

IUPAC7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncccc1Cl
InChIInChI=1S/C13H7BrClN3OS/c14-7-3-4-8-10(6-7)17-13(20)18(12(8)19)11-9(15)2-1-5-16-11/h1-6H,(H,17,20)
InChIKeyUTRCBGZOFBMCIT-UHFFFAOYSA-N
MW368.64 g/mol
LogP3.86
Rot. Bonds1

About 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one

7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 177325795) has the molecular formula C13H7BrClN3OS and a molecular weight of 368.64 g/mol. Its IUPAC name is 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID177325795
Molecular FormulaC13H7BrClN3OS
Molecular Weight368.64 g/mol
Exact Mass366.92
IUPAC Name7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncccc1Cl
InChIInChI=1S/C13H7BrClN3OS/c14-7-3-4-8-10(6-7)17-13(20)18(12(8)19)11-9(15)2-1-5-16-11/h1-6H,(H,17,20)
InChIKeyUTRCBGZOFBMCIT-UHFFFAOYSA-N
XLogP3.86
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325644
7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
CID 177325819
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
CID 63547481
6-bromo-3-(2-chlorobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771365
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 177325795) is 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncccc1Cl.
What is the InChIKey of 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UTRCBGZOFBMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClN3OS/c14-7-3-4-8-10(6-7)17-13(20)18(12(8)19)11-9(15)2-1-5-16-11/h1-6H,(H,17,20).
What are the key properties of 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 368.64 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 177325795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).