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

C17H14FN3O2S — CID 42099509

IUPAC(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@@H](c2ccccc2F)N1
InChIInChI=1S/C17H14FN3O2S/c18-12-6-2-1-5-11(12)15-14-13(19-17(23)20-15)9-21(16(14)22)8-10-4-3-7-24-10/h1-7,15H,8-9H2,(H2,19,20,23)/t15-/m1/s1
InChIKeyQSYCUAXJQSMRIK-OAHLLOKOSA-N
MW343.38 g/mol
LogP2.54
Rot. Bonds3

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

(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42099509) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42099509
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESO=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@@H](c2ccccc2F)N1
InChIInChI=1S/C17H14FN3O2S/c18-12-6-2-1-5-11(12)15-14-13(19-17(23)20-15)9-21(16(14)22)8-10-4-3-7-24-10/h1-7,15H,8-9H2,(H2,19,20,23)/t15-/m1/s1
InChIKeyQSYCUAXJQSMRIK-OAHLLOKOSA-N
XLogP2.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696207
(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
6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995165
(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
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
(4S)-6-(3-methoxypropyl)-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099431
4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045824
(4S)-4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202279
(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)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42099509) is (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is O=C1NC2=C(C(=O)N(Cc3cccs3)C2)[C@@H](c2ccccc2F)N1.
What is the InChIKey of (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is QSYCUAXJQSMRIK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-12-6-2-1-5-11(12)15-14-13(19-17(23)20-15)9-21(16(14)22)8-10-4-3-7-24-10/h1-7,15H,8-9H2,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 343.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluorophenyl)-6-(thiophen-2-ylmethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42099509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).