2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride

C28H30ClN3O3S — CID 18919347

IUPAC2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCCN(C)C)cc4)cc3)n(C)c(=O)c12.Cl
InChIInChI=1S/C28H29N3O3S.ClH/c1-19-6-5-7-24-25(19)27(33)31(4)28(29-24)35-18-20-8-10-21(11-9-20)26(32)22-12-14-23(15-13-22)34-17-16-30(2)3;/h5-15H,16-18H2,1-4H3;1H
InChIKeyHPPFMJHHHISWHO-UHFFFAOYSA-N
MW524.09 g/mol
LogP5.13
Rot. Bonds9

About 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride

2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride (PubChem CID 18919347) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
PubChem CID18919347
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Name2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCCN(C)C)cc4)cc3)n(C)c(=O)c12.Cl
InChIInChI=1S/C28H29N3O3S.ClH/c1-19-6-5-7-24-25(19)27(33)31(4)28(29-24)35-18-20-8-10-21(11-9-20)26(32)22-12-14-23(15-13-22)34-17-16-30(2)3;/h5-15H,16-18H2,1-4H3;1H
InChIKeyHPPFMJHHHISWHO-UHFFFAOYSA-N
XLogP5.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride 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
tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
CID 18919323
2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
CID 18919276
3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 18919160
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18919218
2-[[4-(4-fluorobenzoyl)phenyl]methoxy]-3,5-dimethylquinazolin-4-one
CID 18919023
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
6-(2,3-dimethylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755977
[4-[2-(dimethylamino)ethoxy]phenyl]-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methanone
CID 13362185
N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 55752519
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one
CID 162664532

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride?
The IUPAC name of 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride (CID 18919347) is 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride is Cc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCCN(C)C)cc4)cc3)n(C)c(=O)c12.Cl.
What is the InChIKey of 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride?
The InChIKey is HPPFMJHHHISWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S.ClH/c1-19-6-5-7-24-25(19)27(33)31(4)28(29-24)35-18-20-8-10-21(11-9-20)26(32)22-12-14-23(15-13-22)34-17-16-30(2)3;/h5-15H,16-18H2,1-4H3;1H.
What are the key properties of 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride?
2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride has a molecular weight of 524.09 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride is sourced from PubChem (CID 18919347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).