[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium

C12H10ClFN3OS+ — CID 143791605

IUPAC[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
SMILES[H]/[O+]=S1\CCc2nc(Cl)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C12H9ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-3,6H,4-5H2,(H,15,16,17)/p+1
InChIKeyGVZLSWQKAMALDI-UHFFFAOYSA-O
MW298.75 g/mol
LogP2.83
Rot. Bonds2

About [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium

[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium (PubChem CID 143791605) has the molecular formula C12H10ClFN3OS+ and a molecular weight of 298.75 g/mol. Its IUPAC name is [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium.

Molecular Properties

Compound Name[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
PubChem CID143791605
Molecular FormulaC12H10ClFN3OS+
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
SMILES[H]/[O+]=S1\CCc2nc(Cl)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C12H9ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-3,6H,4-5H2,(H,15,16,17)/p+1
InChIKeyGVZLSWQKAMALDI-UHFFFAOYSA-O
XLogP2.83
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
The IUPAC name of [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium (CID 143791605) is [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium.
What is the SMILES notation for [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
The canonical SMILES for [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium is [H]/[O+]=S1\CCc2nc(Cl)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
The InChIKey is GVZLSWQKAMALDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9ClFN3OS/c13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-3,6H,4-5H2,(H,15,16,17)/p+1.
What are the key properties of [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
[2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium has a molecular weight of 298.75 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(3-fluoroanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium is sourced from PubChem (CID 143791605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).