(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C26H21FN4O3S — CID 167965010

IUPAC(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)C[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H21FN4O3S/c27-17-8-6-16(7-9-17)21-10-20-23(35-21)24(32)29-22(28-20)14-30-12-18-19(13-30)26(34)31(25(18)33)11-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2,(H,28,29,32)/t18-,19+
InChIKeyMPRVPIXPIWWTOR-KDURUIRLSA-N
MW488.54 g/mol
LogP3.41
Rot. Bonds5

About (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 167965010) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID167965010
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)C[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H21FN4O3S/c27-17-8-6-16(7-9-17)21-10-20-23(35-21)24(32)29-22(28-20)14-30-12-18-19(13-30)26(34)31(25(18)33)11-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2,(H,28,29,32)/t18-,19+
InChIKeyMPRVPIXPIWWTOR-KDURUIRLSA-N
XLogP3.41
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971013
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 167903627
6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135896073
2-(2,3-dihydroindol-1-ylmethyl)-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135879234
6-(4-methoxyphenyl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971015
6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 138994697
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2-phenylsulfanylmorpholin-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136612932
(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one
CID 69029092
6-(4-fluorophenyl)-2-(4-methylthiophen-3-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 139012800
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135824634

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 167965010) is (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3nc4cc(-c5ccc(F)cc5)sc4c(=O)[nH]3)C[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is MPRVPIXPIWWTOR-KDURUIRLSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c27-17-8-6-16(7-9-17)21-10-20-23(35-21)24(32)29-22(28-20)14-30-12-18-19(13-30)26(34)31(25(18)33)11-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2,(H,28,29,32)/t18-,19+.
What are the key properties of (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 488.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 167965010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).