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

C12H10ClFIN3OS — CID 173466986

IUPAC2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(N[C@]3(I)C=C(F)C=CC3)c21
InChIInChI=1S/C12H10ClFIN3OS/c13-11-16-8-3-5-20(19)9(8)10(17-11)18-12(15)4-1-2-7(14)6-12/h1-2,6H,3-5H2,(H,16,17,18)/t12-,20?/m0/s1
InChIKeyRMCYLCUJIHZLQR-SVZXGPMESA-N
MW425.65 g/mol
LogP3.15
Rot. Bonds2

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

2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 173466986) has the molecular formula C12H10ClFIN3OS and a molecular weight of 425.65 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID173466986
Molecular FormulaC12H10ClFIN3OS
Molecular Weight425.65 g/mol
Exact Mass424.93
IUPAC Name2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(Cl)nc(N[C@]3(I)C=C(F)C=CC3)c21
InChIInChI=1S/C12H10ClFIN3OS/c13-11-16-8-3-5-20(19)9(8)10(17-11)18-12(15)4-1-2-7(14)6-12/h1-2,6H,3-5H2,(H,16,17,18)/t12-,20?/m0/s1
InChIKeyRMCYLCUJIHZLQR-SVZXGPMESA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 173466986) is 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-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-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(Cl)nc(N[C@]3(I)C=C(F)C=CC3)c21.
What is the InChIKey of 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RMCYLCUJIHZLQR-SVZXGPMESA-N. The full InChI is InChI=1S/C12H10ClFIN3OS/c13-11-16-8-3-5-20(19)9(8)10(17-11)18-12(15)4-1-2-7(14)6-12/h1-2,6H,3-5H2,(H,16,17,18)/t12-,20?/m0/s1.
What are the key properties of 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 425.65 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-3-fluoro-1-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 173466986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).