(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C20H19N3O4S — CID 7421279

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyRAJGCUXPYGMAEZ-LBPRGKRZSA-N
MW397.46 g/mol
LogP2.82
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 7421279) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID7421279
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyRAJGCUXPYGMAEZ-LBPRGKRZSA-N
XLogP2.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42968797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46639319
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8852170
(2R)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25363501
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621201
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51327601

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 7421279) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is RAJGCUXPYGMAEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(18(24)21-13-7-8-16-17(11-13)27-10-9-26-16)28-20-22-15-6-4-3-5-14(15)19(25)23(20)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 397.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7421279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).