N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C18H23N3O3S3 — CID 2475650

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H23N3O3S3/c1-11-19-17(16-13-5-3-4-6-14(13)26-18(16)20-11)25-9-15(22)21(2)12-7-8-27(23,24)10-12/h12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyJJYJREPXSCPVEI-GFCCVEGCSA-N
MW425.60 g/mol
LogP2.62
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 2475650) has the molecular formula C18H23N3O3S3 and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID2475650
Molecular FormulaC18H23N3O3S3
Molecular Weight425.60 g/mol
Exact Mass425.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H23N3O3S3/c1-11-19-17(16-13-5-3-4-6-14(13)26-18(16)20-11)25-9-15(22)21(2)12-7-8-27(23,24)10-12/h12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyJJYJREPXSCPVEI-GFCCVEGCSA-N
XLogP2.62
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide with MolForge

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Related Compounds

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-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 6601322
ethyl 4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2550998
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903359
N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612534
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887783
N-cyclohexyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1180734
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-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 8577830
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 2475650) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is JJYJREPXSCPVEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O3S3/c1-11-19-17(16-13-5-3-4-6-14(13)26-18(16)20-11)25-9-15(22)21(2)12-7-8-27(23,24)10-12/h12H,3-10H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 425.60 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 2475650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).