2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide

C17H23N3O3S3 — CID 7887414

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1ncnc2sc(C)c(C)c12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S3/c1-4-6-20(13-5-7-26(22,23)9-13)14(21)8-24-16-15-11(2)12(3)25-17(15)19-10-18-16/h10,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyKJMOMEAGUKLHIP-ZDUSSCGKSA-N
MW413.59 g/mol
LogP2.83
Rot. Bonds6

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide (PubChem CID 7887414) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
PubChem CID7887414
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1ncnc2sc(C)c(C)c12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O3S3/c1-4-6-20(13-5-7-26(22,23)9-13)14(21)8-24-16-15-11(2)12(3)25-17(15)19-10-18-16/h10,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyKJMOMEAGUKLHIP-ZDUSSCGKSA-N
XLogP2.83
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40858550
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 55488411
N-butyl-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 42008953
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 2472664
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
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-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123813
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41208774
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8629832

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide (CID 7887414) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide is CCCN(C(=O)CSc1ncnc2sc(C)c(C)c12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The InChIKey is KJMOMEAGUKLHIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-4-6-20(13-5-7-26(22,23)9-13)14(21)8-24-16-15-11(2)12(3)25-17(15)19-10-18-16/h10,13H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide has a molecular weight of 413.59 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide is sourced from PubChem (CID 7887414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).