N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C23H27N3O3S — CID 46621558

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1
InChIInChI=1S/C23H27N3O3S/c1-15(2)26-22(28)19-7-5-6-8-20(19)25-23(26)30-16(3)21(27)24-14-13-17-9-11-18(29-4)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)
InChIKeyXBJBXKUCBXOXLU-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 46621558) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID46621558
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1
InChIInChI=1S/C23H27N3O3S/c1-15(2)26-22(28)19-7-5-6-8-20(19)25-23(26)30-16(3)21(27)24-14-13-17-9-11-18(29-4)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)
InChIKeyXBJBXKUCBXOXLU-UHFFFAOYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
CID 2086283
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726289
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46629265
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
N-(2-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 42985106
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
(2R)-N-(ethylcarbamoyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2571317
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-[2-(4-methoxyphenyl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 35772302

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 46621558) is N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is COc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is XBJBXKUCBXOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(2)26-22(28)19-7-5-6-8-20(19)25-23(26)30-16(3)21(27)24-14-13-17-9-11-18(29-4)12-10-17/h5-12,15-16H,13-14H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 425.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46621558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).