(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone

C16H14N2O2S — CID 678601

IUPAC(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-13-8-6-11(7-9-13)15(19)18-10-12-4-2-3-5-14(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKeySPUKRTBVCRYWBJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.05
Rot. Bonds2

About (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone

(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone (PubChem CID 678601) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
PubChem CID678601
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-13-8-6-11(7-9-13)15(19)18-10-12-4-2-3-5-14(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKeySPUKRTBVCRYWBJ-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
CID 670467
(4-methoxyphenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone
CID 157214095
(4-methoxyphenyl)-(11-phenyl-6,11-dihydrobenzo[c][1]benzazepin-5-yl)methanone
CID 10431398
1'-(4-methoxybenzoyl)spiro[1,4-dihydroquinoline-3,2'-piperidine]-2-one
CID 134792412
2-(3,4-dihydro-1H-quinolin-2-ylideneamino)-1-(4-methoxyphenyl)ethanone
CID 135569930
4-(4-methoxybenzoyl)-1-methyl-3H-quinoxalin-2-one
CID 110669554
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 683815
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
(4-methoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565595
3-methoxy-6,11-dihydroindolo[2,1-c][1,4]benzodiazepin-12-one
CID 13477805
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone (CID 678601) is (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone is COc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1.
What is the InChIKey of (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The InChIKey is SPUKRTBVCRYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-13-8-6-11(7-9-13)15(19)18-10-12-4-2-3-5-14(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone has a molecular weight of 298.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone is sourced from PubChem (CID 678601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).