2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one

C12H7ClF2N2OS — CID 59686299

IUPAC2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)c(Cl)cc2F)nc2c1CCS2
InChIInChI=1S/C12H7ClF2N2OS/c13-7-4-8(14)6(3-9(7)15)10-16-11(18)5-1-2-19-12(5)17-10/h3-4H,1-2H2,(H,16,17,18)
InChIKeyRLSOYWSLEZNZHK-UHFFFAOYSA-N
MW300.72 g/mol
LogP3.02
Rot. Bonds1

About 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one

2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 59686299) has the molecular formula C12H7ClF2N2OS and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID59686299
Molecular FormulaC12H7ClF2N2OS
Molecular Weight300.72 g/mol
Exact Mass299.99
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)c(Cl)cc2F)nc2c1CCS2
InChIInChI=1S/C12H7ClF2N2OS/c13-7-4-8(14)6(3-9(7)15)10-16-11(18)5-1-2-19-12(5)17-10/h3-4H,1-2H2,(H,16,17,18)
InChIKeyRLSOYWSLEZNZHK-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one (CID 59686299) is 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(F)c(Cl)cc2F)nc2c1CCS2.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RLSOYWSLEZNZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2OS/c13-7-4-8(14)6(3-9(7)15)10-16-11(18)5-1-2-19-12(5)17-10/h3-4H,1-2H2,(H,16,17,18).
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one?
2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 300.72 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59686299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).