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

C17H16N2O3S — CID 670467

IUPAC(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-14-8-7-11(9-15(14)22-2)16(20)19-10-12-5-3-4-6-13(12)18-17(19)23/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyAKDIPSZQEUMBSI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.06
Rot. Bonds3

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

(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone (PubChem CID 670467) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
PubChem CID670467
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-14-8-7-11(9-15(14)22-2)16(20)19-10-12-5-3-4-6-13(12)18-17(19)23/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyAKDIPSZQEUMBSI-UHFFFAOYSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.06
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

(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
CID 678601
(3,4-dimethoxyphenyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17234056
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
3,4-dimethoxy-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55750751
4-(3-fluoro-4-methoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 30713300
1-(3,4-dimethoxybenzoyl)-3,4-dihydroquinolin-2-one
CID 139623169
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
2-[4-(2,4-dihydro-1H-quinazolin-3-yl)piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 70547821
(3,4-dimethoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909017

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone (CID 670467) is (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone is COc1ccc(C(=O)N2Cc3ccccc3NC2=S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
The InChIKey is AKDIPSZQEUMBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-14-8-7-11(9-15(14)22-2)16(20)19-10-12-5-3-4-6-13(12)18-17(19)23/h3-9H,10H2,1-2H3,(H,18,23).
What are the key properties of (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone?
(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone has a molecular weight of 328.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone is sourced from PubChem (CID 670467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).