N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

C16H21N3O3S3 — CID 18123841

IUPACN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESCCC(C)N(C(=O)CSc1ncnc2ccsc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S3/c1-3-11(2)19(12-5-7-25(21,22)9-12)14(20)8-24-16-15-13(4-6-23-15)17-10-18-16/h4,6,10-12H,3,5,7-9H2,1-2H3
InChIKeyPUCNWSOWIDHQNM-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.60
Rot. Bonds6

About N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 18123841) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID18123841
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESCCC(C)N(C(=O)CSc1ncnc2ccsc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S3/c1-3-11(2)19(12-5-7-25(21,22)9-12)14(20)8-24-16-15-13(4-6-23-15)17-10-18-16/h4,6,10-12H,3,5,7-9H2,1-2H3
InChIKeyPUCNWSOWIDHQNM-UHFFFAOYSA-N
XLogP2.60
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123813
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123993
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 40862404
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4817737
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
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40552324
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (CID 18123841) is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is CCC(C)N(C(=O)CSc1ncnc2ccsc12)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is PUCNWSOWIDHQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-3-11(2)19(12-5-7-25(21,22)9-12)14(20)8-24-16-15-13(4-6-23-15)17-10-18-16/h4,6,10-12H,3,5,7-9H2,1-2H3.
What are the key properties of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 399.56 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 18123841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).