2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one

C29H30N2O3S — CID 16538776

IUPAC2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C29H30N2O3S/c1-4-34-19-7-18-31-28(33)24-8-5-6-9-25(24)30-29(31)35-27(23-16-12-21(3)13-17-23)26(32)22-14-10-20(2)11-15-22/h5-6,8-17,27H,4,7,18-19H2,1-3H3
InChIKeyBNXURAZEXRYBJS-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.16
Rot. Bonds10

About 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one

2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one (PubChem CID 16538776) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
PubChem CID16538776
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C29H30N2O3S/c1-4-34-19-7-18-31-28(33)24-8-5-6-9-25(24)30-29(31)35-27(23-16-12-21(3)13-17-23)26(32)22-14-10-20(2)11-15-22/h5-6,8-17,27H,4,7,18-19H2,1-3H3
InChIKeyBNXURAZEXRYBJS-UHFFFAOYSA-N
XLogP6.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 40815594
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
(2R)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2617250
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
CID 9360454
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16588555
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6256075
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329967
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one (CID 16538776) is 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one is CCOCCCn1c(SC(C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one?
The InChIKey is BNXURAZEXRYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-4-34-19-7-18-31-28(33)24-8-5-6-9-25(24)30-29(31)35-27(23-16-12-21(3)13-17-23)26(32)22-14-10-20(2)11-15-22/h5-6,8-17,27H,4,7,18-19H2,1-3H3.
What are the key properties of 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one?
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one has a molecular weight of 486.64 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 16538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).