1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone

C21H23NO3S — CID 72873934

IUPAC1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)cc1
InChIInChI=1S/C21H23NO3S/c1-26-16-8-6-15(7-9-16)10-20(24)22-11-18-17-4-2-3-5-19(17)25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m1/s1
InChIKeyLUKBYYUIPZWYOT-WIYYLYMNSA-N
MW369.49 g/mol
LogP2.95
Rot. Bonds4

About 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone

1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 72873934) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
PubChem CID72873934
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)cc1
InChIInChI=1S/C21H23NO3S/c1-26-16-8-6-15(7-9-16)10-20(24)22-11-18-17-4-2-3-5-19(17)25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m1/s1
InChIKeyLUKBYYUIPZWYOT-WIYYLYMNSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
CID 133135491
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 72849704
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72912517
[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 133124753
[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 156606632
4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
CID 72900205
[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72915023
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 72880715

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone (CID 72873934) is 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone is CSc1ccc(CC(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)cc1.
What is the InChIKey of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is LUKBYYUIPZWYOT-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-16-8-6-15(7-9-16)10-20(24)22-11-18-17-4-2-3-5-19(17)25-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m1/s1.
What are the key properties of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone?
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 369.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 72873934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).