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

C14H12ClF3N4O2S — CID 175999330

IUPAC3-[[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]methyl]-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(CNc2nc(Cl)nc3c2[S@](=O)CC3)c(=O)[nH]1
InChIInChI=1S/C14H12ClF3N4O2S/c1-6-4-8(14(16,17)18)7(12(23)20-6)5-19-11-10-9(2-3-25(10)24)21-13(15)22-11/h4H,2-3,5H2,1H3,(H,20,23)(H,19,21,22)/t25-/m1/s1
InChIKeyAEZOIFXGQWMQLZ-RUZDIDTESA-N
MW392.79 g/mol
LogP2.42
Rot. Bonds3

About 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

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 (PubChem CID 175999330) has the molecular formula C14H12ClF3N4O2S and a molecular weight of 392.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]methyl]-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID175999330
Molecular FormulaC14H12ClF3N4O2S
Molecular Weight392.79 g/mol
Exact Mass392.03
IUPAC Name3-[[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]methyl]-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(CNc2nc(Cl)nc3c2[S@](=O)CC3)c(=O)[nH]1
InChIInChI=1S/C14H12ClF3N4O2S/c1-6-4-8(14(16,17)18)7(12(23)20-6)5-19-11-10-9(2-3-25(10)24)21-13(15)22-11/h4H,2-3,5H2,1H3,(H,20,23)(H,19,21,22)/t25-/m1/s1
InChIKeyAEZOIFXGQWMQLZ-RUZDIDTESA-N
XLogP2.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)c(CNc2nc(Cl)nc3c2[S@](=O)CC3)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is AEZOIFXGQWMQLZ-RUZDIDTESA-N. The full InChI is InChI=1S/C14H12ClF3N4O2S/c1-6-4-8(14(16,17)18)7(12(23)20-6)5-19-11-10-9(2-3-25(10)24)21-13(15)22-11/h4H,2-3,5H2,1H3,(H,20,23)(H,19,21,22)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.79 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175999330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).