2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C13H11ClN2OS2 — CID 106820090

IUPAC2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOc1cc(Cl)ccc1-c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C13H11ClN2OS2/c1-17-11-4-7(14)2-3-8(11)12-15-10-6-19-5-9(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18)
InChIKeyUKSRXWFRGPWWLK-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.21
Rot. Bonds2

About 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106820090) has the molecular formula C13H11ClN2OS2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106820090
Molecular FormulaC13H11ClN2OS2
Molecular Weight310.83 g/mol
Exact Mass310.00
IUPAC Name2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOc1cc(Cl)ccc1-c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C13H11ClN2OS2/c1-17-11-4-7(14)2-3-8(11)12-15-10-6-19-5-9(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18)
InChIKeyUKSRXWFRGPWWLK-UHFFFAOYSA-N
XLogP4.21
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-methylphenyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106794205
3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136873215
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337
2-(4-chloro-2-methoxyphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136980758
5-bromo-2-(4-chloro-2-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 106819074
2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
2-(4-chloro-2-methoxyphenyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136873196
5-ethyl-2-(2-methoxy-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106794207
5-chloro-2-(4-chloro-2-methoxyphenyl)pyrimidine
CID 174107373
2-(4-chloro-2-methoxyphenyl)-4-[(cyclopropylamino)methyl]-1H-pyrimidin-6-one
CID 136873220
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
4-(4-chloro-2-methoxyphenyl)-2-methyl-6-thiomorpholin-4-ylpyrimidin-5-amine
CID 83286295

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106820090) is 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is COc1cc(Cl)ccc1-c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is UKSRXWFRGPWWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS2/c1-17-11-4-7(14)2-3-8(11)12-15-10-6-19-5-9(10)13(18)16-12/h2-4H,5-6H2,1H3,(H,15,16,18).
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 310.83 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106820090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).