(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H24N4O4S2 — CID 27947563

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1
InChIInChI=1S/C22H24N4O4S2/c1-14-8-9-19(23-12-14)26-21(28)17-6-4-5-7-18(17)24-22(26)31-15(2)20(27)25(3)16-10-11-32(29,30)13-16/h4-9,12,15-16H,10-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyZFPOTFKIKMXSFK-JKSUJKDBSA-N
MW472.59 g/mol
LogP2.22
Rot. Bonds5

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 27947563) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID27947563
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1
InChIInChI=1S/C22H24N4O4S2/c1-14-8-9-19(23-12-14)26-21(28)17-6-4-5-7-18(17)24-22(26)31-15(2)20(27)25(3)16-10-11-32(29,30)13-16/h4-9,12,15-16H,10-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyZFPOTFKIKMXSFK-JKSUJKDBSA-N
XLogP2.22
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41359015
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509
(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947547
2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 30338506
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 27947563) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is ZFPOTFKIKMXSFK-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-14-8-9-19(23-12-14)26-21(28)17-6-4-5-7-18(17)24-22(26)31-15(2)20(27)25(3)16-10-11-32(29,30)13-16/h4-9,12,15-16H,10-11,13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 472.59 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 27947563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).