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

C13H13ClFN3OS — CID 143791650

IUPAC2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC1C=CC(F)=CC1Nc1nc(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)
InChIKeyVLMWMPJXBUQTHR-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.63
Rot. Bonds2

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

2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143791650) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143791650
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC1C=CC(F)=CC1Nc1nc(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)
InChIKeyVLMWMPJXBUQTHR-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[(2-Chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-3-methylbutan-1-ol
CID 59708438
2-chloro-N-[(6S)-3-fluoro-6-iodocyclohexa-2,4-dien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 88243244
2-chloro-N-(3-fluorocyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143791630
(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
2-N-ethyl-2-N-[(4E,6E,8Z)-7-fluorodeca-4,6,8-trienyl]-4-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
CID 143791836
2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795807
2-chloro-N-(5-fluorocyclohexa-1,5-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 163564762
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
3-[[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]methyl]-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 175999330
(3R)-4-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylbutan-2-ol
CID 176295159
2-tert-butyl-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176869231
(3R)-4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-fluoro-2-methylbutan-2-ol
CID 176955909

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143791650) is 2-chloro-N-(3-fluoro-6-methylcyclohexa-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-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CC1C=CC(F)=CC1Nc1nc(Cl)nc2c1S(=O)CC2.
What is the InChIKey of 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VLMWMPJXBUQTHR-UHFFFAOYSA-N. 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).
What are the key properties of 2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 313.79 g/mol, XLogP of 2.63, 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-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143791650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).