1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one

C19H16FN3O2S2 — CID 1257410

IUPAC1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one
SMILESCSc1c(F)cnc(=O)n1CC(=O)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21
InChIInChI=1S/C19H16FN3O2S2/c1-26-18-12(20)10-21-19(25)22(18)11-17(24)23-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)23/h2-10,13,15H,11H2,1H3/t13-,15-/m1/s1
InChIKeyOHSQTLNUCYNIEY-UKRRQHHQSA-N
MW401.49 g/mol
LogP3.11
Rot. Bonds3

About 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one

1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one (PubChem CID 1257410) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one
PubChem CID1257410
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one
SMILESCSc1c(F)cnc(=O)n1CC(=O)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21
InChIInChI=1S/C19H16FN3O2S2/c1-26-18-12(20)10-21-19(25)22(18)11-17(24)23-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)23/h2-10,13,15H,11H2,1H3/t13-,15-/m1/s1
InChIKeyOHSQTLNUCYNIEY-UKRRQHHQSA-N
XLogP3.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one?
The IUPAC name of 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one (CID 1257410) is 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one is CSc1c(F)cnc(=O)n1CC(=O)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21.
What is the InChIKey of 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one?
The InChIKey is OHSQTLNUCYNIEY-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-26-18-12(20)10-21-19(25)22(18)11-17(24)23-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)23/h2-10,13,15H,11H2,1H3/t13-,15-/m1/s1.
What are the key properties of 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one?
1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one has a molecular weight of 401.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]-5-fluoro-6-methylsulfanylpyrimidin-2-one is sourced from PubChem (CID 1257410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).