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

C22H23N3O5S — CID 2521505

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O5S/c1-13(11-28-3)25-21(27)16-6-4-5-7-17(16)24-22(25)31-14(2)20(26)23-15-8-9-18-19(10-15)30-12-29-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeySVLXLIADVIWXEU-KBPBESRZSA-N
MW441.51 g/mol
LogP3.45
Rot. Bonds7

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2521505) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2521505
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O5S/c1-13(11-28-3)25-21(27)16-6-4-5-7-17(16)24-22(25)31-14(2)20(26)23-15-8-9-18-19(10-15)30-12-29-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeySVLXLIADVIWXEU-KBPBESRZSA-N
XLogP3.45
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40811053
(2S)-N-(3,5-dichlorophenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2430515
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 31228875
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2521505) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is SVLXLIADVIWXEU-KBPBESRZSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13(11-28-3)25-21(27)16-6-4-5-7-17(16)24-22(25)31-14(2)20(26)23-15-8-9-18-19(10-15)30-12-29-18/h4-10,13-14H,11-12H2,1-3H3,(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 441.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).