2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H14N2OS2 — CID 767975

IUPAC2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-2-16-12-13-10(15)9-7-5-3-4-6-8(7)17-11(9)14-12/h2-6H2,1H3,(H,13,14,15)
InChIKeyDPLLLUXBJYFAKR-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.98
Rot. Bonds2

About 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 767975) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID767975
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-2-16-12-13-10(15)9-7-5-3-4-6-8(7)17-11(9)14-12/h2-6H2,1H3,(H,13,14,15)
InChIKeyDPLLLUXBJYFAKR-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-
CID 218061
2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 290223
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
2-(Chloromethyl)-5,6,7,8-tetrahydro(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 146058
5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
5-Methyl-6-prop-2-ynylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 1761880
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
5,6,7,8-Tetrahydro-7-methyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 2790041
3-Amino-5,6,7,8-tetrahydro-2-methyl(1)benzothieno(2,3-d)pyrimidin-4(3H)-one
CID 206185

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 767975) is 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DPLLLUXBJYFAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-16-12-13-10(15)9-7-5-3-4-6-8(7)17-11(9)14-12/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 767975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).