2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C12H11ClFN3OS — CID 143791630

IUPAC2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(NC3C=C(F)C=CC3)c21
InChIInChI=1S/C12H11ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-2,6,8H,3-5H2,(H,15,16,17)
InChIKeyCSRDCSKAHUWDMV-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143791630) has the molecular formula C12H11ClFN3OS and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143791630
Molecular FormulaC12H11ClFN3OS
Molecular Weight299.76 g/mol
Exact Mass299.03
IUPAC Name2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(NC3C=C(F)C=CC3)c21
InChIInChI=1S/C12H11ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-2,6,8H,3-5H2,(H,15,16,17)
InChIKeyCSRDCSKAHUWDMV-UHFFFAOYSA-N
XLogP2.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143791630) is 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(Cl)nc(NC3C=C(F)C=CC3)c21.
What is the InChIKey of 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CSRDCSKAHUWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-2,6,8H,3-5H2,(H,15,16,17).
What are the key properties of 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 299.76 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143791630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).