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

C13H15N3OS2 — CID 862719

IUPACN-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCNC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H15N3OS2/c1-14-10(17)6-18-12-11-8-4-2-3-5-9(8)19-13(11)16-7-15-12/h7H,2-6H2,1H3,(H,14,17)
InChIKeyGMABQBCRRSPESZ-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.41
Rot. Bonds3

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

N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 862719) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
PubChem CID862719
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC NameN-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCNC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H15N3OS2/c1-14-10(17)6-18-12-11-8-4-2-3-5-9(8)19-13(11)16-7-15-12/h7H,2-6H2,1H3,(H,14,17)
InChIKeyGMABQBCRRSPESZ-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The IUPAC name of N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 862719) is N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is CNC(=O)CSc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The InChIKey is GMABQBCRRSPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-14-10(17)6-18-12-11-8-4-2-3-5-9(8)19-13(11)16-7-15-12/h7H,2-6H2,1H3,(H,14,17).
What are the key properties of N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 293.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).