N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide

C22H25N3O3S3 — CID 40862404

IUPACN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S3/c1-3-15(2)25(16-10-12-31(27,28)14-16)20(26)13-30-22-17-7-4-5-8-18(17)23-21(24-22)19-9-6-11-29-19/h4-9,11,15-16H,3,10,12-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyXUXZPCGHVWQIGS-CVEARBPZSA-N
MW475.66 g/mol
LogP4.26
Rot. Bonds7

About N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide

N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide (PubChem CID 40862404) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
PubChem CID40862404
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S3/c1-3-15(2)25(16-10-12-31(27,28)14-16)20(26)13-30-22-17-7-4-5-8-18(17)23-21(24-22)19-9-6-11-29-19/h4-9,11,15-16H,3,10,12-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyXUXZPCGHVWQIGS-CVEARBPZSA-N
XLogP4.26
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 24530271
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 40933678
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123841
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
1-(4-methylpiperidin-1-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylethanone
CID 4786666
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 7606818
N-[(2R)-3-methylbutan-2-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 7300327
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 92509699

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide (CID 40862404) is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide is CC[C@@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is XUXZPCGHVWQIGS-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-3-15(2)25(16-10-12-31(27,28)14-16)20(26)13-30-22-17-7-4-5-8-18(17)23-21(24-22)19-9-6-11-29-19/h4-9,11,15-16H,3,10,12-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide?
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 475.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 40862404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).