(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid

C24H21NO3S — CID 139088647

IUPAC(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid
SMILESCC1=C[C@@H]2C(=C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3[C@]2(C(=O)O)c2ccccc2)S1
InChIInChI=1S/C24H21NO3S/c1-15-12-19-20(29-15)13-16-14-25(18-10-6-3-7-11-18)22(26)21(16)24(19,23(27)28)17-8-4-2-5-9-17/h2-13,16,19,21H,14H2,1H3,(H,27,28)/t16-,19-,21+,24+/m1/s1
InChIKeyBORLWFLJVNEPRJ-LCUYEHBISA-N
MW403.50 g/mol
LogP4.45
Rot. Bonds3

About (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid

(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid (PubChem CID 139088647) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid
PubChem CID139088647
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid
SMILESCC1=C[C@@H]2C(=C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3[C@]2(C(=O)O)c2ccccc2)S1
InChIInChI=1S/C24H21NO3S/c1-15-12-19-20(29-15)13-16-14-25(18-10-6-3-7-11-18)22(26)21(16)24(19,23(27)28)17-8-4-2-5-9-17/h2-13,16,19,21H,14H2,1H3,(H,27,28)/t16-,19-,21+,24+/m1/s1
InChIKeyBORLWFLJVNEPRJ-LCUYEHBISA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid with MolForge

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Related Compounds

2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 11792078
2-[(3R)-1,3-dibenzyl-2-oxoindol-3-yl]acetic acid
CID 175312163
2-[(3R)-1-benzyl-6-fluoro-3-methyl-2-oxoindol-3-yl]acetic acid
CID 175312081
2-(1-Benzyl-6-fluoro-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312083
2-[(3R)-1-[(3-fluorophenyl)methyl]-3-methyl-2-oxoindol-3-yl]acetic acid
CID 175381871
2-[1-[(3-Fluorophenyl)methyl]-3-methyl-2-oxoindol-3-yl]acetic acid
CID 175381872
ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 57384192
(2S)-2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2-phenylacetic acid
CID 139094351
4-(N-ethylanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
CID 112468003
4-(N-ethylanilino)-2-(2-fluorophenyl)-4-oxobutanoic acid
CID 112468004
4-(N-ethylanilino)-2-(3-fluorophenyl)-4-oxobutanoic acid
CID 112468006
4-(2,3-Dihydroindol-1-yl)-3-(4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 132971267

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid?
The IUPAC name of (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid (CID 139088647) is (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid is CC1=C[C@@H]2C(=C[C@@H]3CN(c4ccccc4)C(=O)[C@H]3[C@]2(C(=O)O)c2ccccc2)S1.
What is the InChIKey of (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid?
The InChIKey is BORLWFLJVNEPRJ-LCUYEHBISA-N. The full InChI is InChI=1S/C24H21NO3S/c1-15-12-19-20(29-15)13-16-14-25(18-10-6-3-7-11-18)22(26)21(16)24(19,23(27)28)17-8-4-2-5-9-17/h2-13,16,19,21H,14H2,1H3,(H,27,28)/t16-,19-,21+,24+/m1/s1.
What are the key properties of (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid?
(3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,4aR,7aR)-2-methyl-5-oxo-4,6-diphenyl-3a,4a,7,7a-tetrahydrothieno[3,2-f]isoindole-4-carboxylic acid is sourced from PubChem (CID 139088647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).