(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C22H24N4O3S2 — CID 40967795

IUPAC(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N4O3S2/c1-15(21(27)26(2)17-12-13-31(28,29)14-17)30-22-24-19-11-7-6-10-18(19)20(25-22)23-16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3,(H,23,24,25)/t15-,17+/m0/s1
InChIKeyVMBTZFYGUNCTLP-DOTOQJQBSA-N
MW456.59 g/mol
LogP3.50
Rot. Bonds6

About (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 40967795) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID40967795
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N4O3S2/c1-15(21(27)26(2)17-12-13-31(28,29)14-17)30-22-24-19-11-7-6-10-18(19)20(25-22)23-16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3,(H,23,24,25)/t15-,17+/m0/s1
InChIKeyVMBTZFYGUNCTLP-DOTOQJQBSA-N
XLogP3.50
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

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CID 18139838
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
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CID 24530271
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41305732
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947563
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
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CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 40967795) is (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is VMBTZFYGUNCTLP-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-15(21(27)26(2)17-12-13-31(28,29)14-17)30-22-24-19-11-7-6-10-18(19)20(25-22)23-16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3,(H,23,24,25)/t15-,17+/m0/s1.
What are the key properties of (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 456.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 40967795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).