(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium

C13H14ClFN3OS+ — CID 143791649

IUPAC(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium
SMILESCC1C=CC(F)=CC1[NH2+]c1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C13H13ClFN3OS/c1-7-2-3-8(15)6-10(7)16-12-11-9(4-5-20(11)19)17-13(14)18-12/h2-3,6-7,10H,4-5H2,1H3,(H,16,17,18)/p+1
InChIKeyVLMWMPJXBUQTHR-UHFFFAOYSA-O
MW314.79 g/mol
LogP1.42
Rot. Bonds2

About (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium

(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium (PubChem CID 143791649) has the molecular formula C13H14ClFN3OS+ and a molecular weight of 314.79 g/mol. Its IUPAC name is (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium.

Molecular Properties

Compound Name(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium
PubChem CID143791649
Molecular FormulaC13H14ClFN3OS+
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium
SMILESCC1C=CC(F)=CC1[NH2+]c1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C13H13ClFN3OS/c1-7-2-3-8(15)6-10(7)16-12-11-9(4-5-20(11)19)17-13(14)18-12/h2-3,6-7,10H,4-5H2,1H3,(H,16,17,18)/p+1
InChIKeyVLMWMPJXBUQTHR-UHFFFAOYSA-O
XLogP1.42
TPSA59.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium?
The IUPAC name of (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium (CID 143791649) is (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium.
What is the SMILES notation for (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium?
The canonical SMILES for (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium is CC1C=CC(F)=CC1[NH2+]c1nc(Cl)nc2c1S(=O)CC2.
What is the InChIKey of (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium?
The InChIKey is VLMWMPJXBUQTHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13ClFN3OS/c1-7-2-3-8(15)6-10(7)16-12-11-9(4-5-20(11)19)17-13(14)18-12/h2-3,6-7,10H,4-5H2,1H3,(H,16,17,18)/p+1.
What are the key properties of (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium?
(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium has a molecular weight of 314.79 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)azanium is sourced from PubChem (CID 143791649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).