2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one

C26H21N3O2S — CID 18919276

IUPAC2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4c[nH]c5ccccc45)cc3)n(C)c(=O)c12
InChIInChI=1S/C26H21N3O2S/c1-16-6-5-9-22-23(16)25(31)29(2)26(28-22)32-15-17-10-12-18(13-11-17)24(30)20-14-27-21-8-4-3-7-19(20)21/h3-14,27H,15H2,1-2H3
InChIKeyLBSKZFZAHWDDJG-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.25
Rot. Bonds5

About 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one

2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one (PubChem CID 18919276) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
PubChem CID18919276
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4c[nH]c5ccccc45)cc3)n(C)c(=O)c12
InChIInChI=1S/C26H21N3O2S/c1-16-6-5-9-22-23(16)25(31)29(2)26(28-22)32-15-17-10-12-18(13-11-17)24(30)20-14-27-21-8-4-3-7-19(20)21/h3-14,27H,15H2,1-2H3
InChIKeyLBSKZFZAHWDDJG-UHFFFAOYSA-N
XLogP5.25
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one with MolForge

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Related Compounds

3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18918906
2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
CID 18919347
tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
CID 18919323
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18919218
10-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40948743
2-[[4-(4-fluorobenzoyl)phenyl]methoxy]-3,5-dimethylquinazolin-4-one
CID 18919023
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
[4-(diethylamino)phenyl]-(1H-indol-3-yl)methanone
CID 4256394
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329676

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one?
The IUPAC name of 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one (CID 18919276) is 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one?
The canonical SMILES for 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one is Cc1cccc2nc(SCc3ccc(C(=O)c4c[nH]c5ccccc45)cc3)n(C)c(=O)c12.
What is the InChIKey of 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one?
The InChIKey is LBSKZFZAHWDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-16-6-5-9-22-23(16)25(31)29(2)26(28-22)32-15-17-10-12-18(13-11-17)24(30)20-14-27-21-8-4-3-7-19(20)21/h3-14,27H,15H2,1-2H3.
What are the key properties of 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one?
2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one has a molecular weight of 439.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one is sourced from PubChem (CID 18919276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).