2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one

C27H27ClN2O3S — CID 3977146

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C27H27ClN2O3S/c1-33-23-7-6-19(11-21(23)28)30-25(32)20-4-2-3-5-22(20)29-26(30)34-15-24(31)27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-15H2,1H3
InChIKeyQZJYYEDXPNXMGB-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.93
Rot. Bonds6

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one (PubChem CID 3977146) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
PubChem CID3977146
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C27H27ClN2O3S/c1-33-23-7-6-19(11-21(23)28)30-25(32)20-4-2-3-5-22(20)29-26(30)34-15-24(31)27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-15H2,1H3
InChIKeyQZJYYEDXPNXMGB-UHFFFAOYSA-N
XLogP5.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
3-(3-chloro-4-methoxyphenyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 42985323
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3692870
N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5219561
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
N-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41485463
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one (CID 3977146) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one?
The InChIKey is QZJYYEDXPNXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-33-23-7-6-19(11-21(23)28)30-25(32)20-4-2-3-5-22(20)29-26(30)34-15-24(31)27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-15H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one has a molecular weight of 495.04 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).