(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C23H27N3O5S — CID 31228875

IUPAC(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O5S/c1-14(13-29-3)26-22(28)19-8-6-7-9-20(19)25-23(26)32-15(2)21(27)24-16-10-17(30-4)12-18(11-16)31-5/h6-12,14-15H,13H2,1-5H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyYLZSHELGMOIMRT-GJZGRUSLSA-N
MW457.55 g/mol
LogP3.74
Rot. Bonds9

About (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 31228875) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID31228875
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O5S/c1-14(13-29-3)26-22(28)19-8-6-7-9-20(19)25-23(26)32-15(2)21(27)24-16-10-17(30-4)12-18(11-16)31-5/h6-12,14-15H,13H2,1-5H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyYLZSHELGMOIMRT-GJZGRUSLSA-N
XLogP3.74
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430515
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CID 40811053
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
N-(3-methoxyphenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42964055
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660
N-(2-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 42985106
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 9360732
N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 31228875) is (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is YLZSHELGMOIMRT-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14(13-29-3)26-22(28)19-8-6-7-9-20(19)25-23(26)32-15(2)21(27)24-16-10-17(30-4)12-18(11-16)31-5/h6-12,14-15H,13H2,1-5H3,(H,24,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 457.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 31228875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).