2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H8Cl2N2OS2 — CID 39536357

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2sccc12
InChIInChI=1S/C13H8Cl2N2OS2/c14-9-2-1-3-10(15)8(9)6-20-13-16-11(18)7-4-5-19-12(7)17-13/h1-5H,6H2,(H,16,17,18)
InChIKeyJVDPVGOSKRHNGY-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.58
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 39536357) has the molecular formula C13H8Cl2N2OS2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID39536357
Molecular FormulaC13H8Cl2N2OS2
Molecular Weight343.26 g/mol
Exact Mass341.95
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2sccc12
InChIInChI=1S/C13H8Cl2N2OS2/c14-9-2-1-3-10(15)8(9)6-20-13-16-11(18)7-4-5-19-12(7)17-13/h1-5H,6H2,(H,16,17,18)
InChIKeyJVDPVGOSKRHNGY-UHFFFAOYSA-N
XLogP4.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 94750696
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43051047
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612127
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82147787
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 33350660
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
N-(3-chloro-4-fluorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738378
N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17449873
2-[[(2S)-oxan-2-yl]methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30764923
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752881
N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27189855

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 39536357) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2sccc12.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JVDPVGOSKRHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS2/c14-9-2-1-3-10(15)8(9)6-20-13-16-11(18)7-4-5-19-12(7)17-13/h1-5H,6H2,(H,16,17,18).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 343.26 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39536357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).