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

C12H14N2OS — CID 2928982

IUPAC7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C12H14N2OS/c1-2-7-3-4-8-9(5-7)16-12-10(8)11(15)13-6-14-12/h6-7H,2-5H2,1H3,(H,13,14,15)
InChIKeyIISIDSUPTWCTIJ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.50
Rot. Bonds1

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

7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2928982) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2928982
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C12H14N2OS/c1-2-7-3-4-8-9(5-7)16-12-10(8)11(15)13-6-14-12/h6-7H,2-5H2,1H3,(H,13,14,15)
InChIKeyIISIDSUPTWCTIJ-UHFFFAOYSA-N
XLogP2.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 712504
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2918431
4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 5018360
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid
CID 117275173
13-ethyl-4-[(4-fluorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19571564
ethyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylate
CID 82338173
2-[(13R)-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]phenol
CID 136737011
(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 801827
7,8-dihydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 67498830
tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
CID 157409077
6-ethyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23330414

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2928982) is 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC1CCc2c(sc3nc[nH]c(=O)c23)C1.
What is the InChIKey of 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IISIDSUPTWCTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-7-3-4-8-9(5-7)16-12-10(8)11(15)13-6-14-12/h6-7H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 234.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2928982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).