(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C17H20N2O4S — CID 53344690

IUPAC(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(N4CC5CS(=O)CC5C4)ccc3N12
InChIInChI=1S/C17H20N2O4S/c20-7-16-15-4-10-3-13(1-2-14(10)19(15)17(21)23-16)18-5-11-8-24(22)9-12(11)6-18/h1-3,11-12,15-16,20H,4-9H2/t11?,12?,15-,16-,24?/m0/s1
InChIKeyPGVPSAIPQDZZNB-FXXLRMFVSA-N
MW348.42 g/mol
LogP0.74
Rot. Bonds2

About (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 53344690) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID53344690
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2Cc3cc(N4CC5CS(=O)CC5C4)ccc3N12
InChIInChI=1S/C17H20N2O4S/c20-7-16-15-4-10-3-13(1-2-14(10)19(15)17(21)23-16)18-5-11-8-24(22)9-12(11)6-18/h1-3,11-12,15-16,20H,4-9H2/t11?,12?,15-,16-,24?/m0/s1
InChIKeyPGVPSAIPQDZZNB-FXXLRMFVSA-N
XLogP0.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 14423919
N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344718
N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969603
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772
(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 145470926
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481
(3R,3aS)-6-[4-[[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]methyl]phenyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 143980864
[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-[(Z)-1-diazenylprop-1-en-2-yl]azanium
CID 143980856
7-fluoro-3-(hydroxymethyl)-6-[4-[3-(1H-pyrazol-4-yl)propyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91049289

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 53344690) is (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1O[C@@H](CO)[C@@H]2Cc3cc(N4CC5CS(=O)CC5C4)ccc3N12.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is PGVPSAIPQDZZNB-FXXLRMFVSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-7-16-15-4-10-3-13(1-2-14(10)19(15)17(21)23-16)18-5-11-8-24(22)9-12(11)6-18/h1-3,11-12,15-16,20H,4-9H2/t11?,12?,15-,16-,24?/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 348.42 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 53344690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).