(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C18H14F3N3O2S — CID 51696207

IUPAC(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@H](c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)12-6-2-1-5-11(12)15-14-13(22-17(26)23-15)9-24(16(14)25)8-10-4-3-7-27-10/h1-7,15H,8-9H2,(H2,22,23,26)/t15-/m0/s1
InChIKeyMTSDWTVRZYMNSU-HNNXBMFYSA-N
MW393.39 g/mol
LogP3.42
Rot. Bonds3

About (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 51696207) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID51696207
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@H](c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)12-6-2-1-5-11(12)15-14-13(22-17(26)23-15)9-24(16(14)25)8-10-4-3-7-27-10/h1-7,15H,8-9H2,(H2,22,23,26)/t15-/m0/s1
InChIKeyMTSDWTVRZYMNSU-HNNXBMFYSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099509
(4R)-4-thiophen-2-yl-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548079
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696212
(4S)-4-(2-chlorophenyl)-6-ethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9267882
(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548067
(4S)-4-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547375
3-(2-thiophen-2-ylethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 3745762
(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7373443
6-(2-methylpropyl)-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 17460697
(4S)-6-(3-methoxypropyl)-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099431
(4S)-6-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7289262
(4R)-4-phenyl-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387685

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 51696207) is (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@H](c2ccccc2C(F)(F)F)N1.
What is the InChIKey of (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is MTSDWTVRZYMNSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)12-6-2-1-5-11(12)15-14-13(22-17(26)23-15)9-24(16(14)25)8-10-4-3-7-27-10/h1-7,15H,8-9H2,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 393.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 51696207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).