4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

C16H13N2OS2- — CID 5030295

IUPAC4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESO=c1c2c3c(sc2nc([S-])n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H14N2OS2/c19-15-13-11-8-4-5-9-12(11)21-14(13)17-16(20)18(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,20)/p-1
InChIKeyVVTUPMPBYOGHJF-UHFFFAOYSA-M
MW313.43 g/mol
LogP3.23
Rot. Bonds1

About 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (PubChem CID 5030295) has the molecular formula C16H13N2OS2- and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Name4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
PubChem CID5030295
Molecular FormulaC16H13N2OS2-
Molecular Weight313.43 g/mol
Exact Mass313.05
IUPAC Name4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESO=c1c2c3c(sc2nc([S-])n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H14N2OS2/c19-15-13-11-8-4-5-9-12(11)21-14(13)17-16(20)18(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,20)/p-1
InChIKeyVVTUPMPBYOGHJF-UHFFFAOYSA-M
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11405897
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
CID 7459598
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
2-(2,3-dihydroxypropylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066363
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The IUPAC name of 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (CID 5030295) is 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The canonical SMILES for 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is O=c1c2c3c(sc2nc([S-])n1-c1ccccc1)CCCC3.
What is the InChIKey of 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The InChIKey is VVTUPMPBYOGHJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2OS2/c19-15-13-11-8-4-5-9-12(11)21-14(13)17-16(20)18(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,20)/p-1.
What are the key properties of 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate has a molecular weight of 313.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 5030295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).