(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H29N3O4S2 — CID 41359015

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCc1ccc(-n2c(S[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H29N3O4S2/c1-4-18-10-12-19(13-11-18)28-24(30)21-8-6-7-9-22(21)26-25(28)33-17(3)23(29)27(5-2)20-14-15-34(31,32)16-20/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20+/m0/s1
InChIKeyDWHJBAMMWJYYNS-FXAWDEMLSA-N
MW499.66 g/mol
LogP3.46
Rot. Bonds7

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 41359015) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID41359015
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCc1ccc(-n2c(S[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H29N3O4S2/c1-4-18-10-12-19(13-11-18)28-24(30)21-8-6-7-9-22(21)26-25(28)33-17(3)23(29)27(5-2)20-14-15-34(31,32)16-20/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20+/m0/s1
InChIKeyDWHJBAMMWJYYNS-FXAWDEMLSA-N
XLogP3.46
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2R)-N-cyclohexyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 7988544
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947563
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18139838
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-(2,3-dichlorophenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 23879743
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 41359015) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCc1ccc(-n2c(S[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is DWHJBAMMWJYYNS-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-4-18-10-12-19(13-11-18)28-24(30)21-8-6-7-9-22(21)26-25(28)33-17(3)23(29)27(5-2)20-14-15-34(31,32)16-20/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 499.66 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 41359015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).