N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

C20H21N3O3S3 — CID 24530271

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESCC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O3S3/c1-13(20(24)23(2)14-9-11-29(25,26)12-14)28-19-15-6-3-4-7-16(15)21-18(22-19)17-8-5-10-27-17/h3-8,10,13-14H,9,11-12H2,1-2H3
InChIKeyICWMAMYQXUZBBQ-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.48
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (PubChem CID 24530271) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
PubChem CID24530271
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
SMILESCC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O3S3/c1-13(20(24)23(2)14-9-11-29(25,26)12-14)28-19-15-6-3-4-7-16(15)21-18(22-19)17-8-5-10-27-17/h3-8,10,13-14H,9,11-12H2,1-2H3
InChIKeyICWMAMYQXUZBBQ-UHFFFAOYSA-N
XLogP3.48
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 40862404
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
CID 41252887
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
N-(1,3-benzodioxol-5-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 4786218
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947563
(2S)-N-(ethylcarbamoyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 7606681
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide (CID 24530271) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is CC(Sc1nc(-c2cccs2)nc2ccccc12)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
The InChIKey is ICWMAMYQXUZBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-13(20(24)23(2)14-9-11-29(25,26)12-14)28-19-15-6-3-4-7-16(15)21-18(22-19)17-8-5-10-27-17/h3-8,10,13-14H,9,11-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide has a molecular weight of 447.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 24530271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).