[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

C18H22N2O6S — CID 67969587

IUPAC[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3ccc(C4CCS(=O)(=O)CC4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C18H22N2O6S/c1-19(17(21)22)10-16-15-9-13-8-12(11-4-6-27(24,25)7-5-11)2-3-14(13)20(15)18(23)26-16/h2-3,8,11,15-16H,4-7,9-10H2,1H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyMHXRZHAYRPZTAK-HOTGVXAUSA-N
MW394.45 g/mol
LogP1.84
Rot. Bonds3

About [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (PubChem CID 67969587) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
PubChem CID67969587
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3ccc(C4CCS(=O)(=O)CC4)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C18H22N2O6S/c1-19(17(21)22)10-16-15-9-13-8-12(11-4-6-27(24,25)7-5-11)2-3-14(13)20(15)18(23)26-16/h2-3,8,11,15-16H,4-7,9-10H2,1H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyMHXRZHAYRPZTAK-HOTGVXAUSA-N
XLogP1.84
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67970095
[(3S,3aS)-7-fluoro-6-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 88536517
[(3S,3aS)-7-fluoro-6-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
CID 67969939
(3S,3aS)-6-(1-oxothian-4-yl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969993
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246
3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 14423919
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
(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
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)-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-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
CID 166826037

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (CID 67969587) is [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is CN(C[C@@H]1OC(=O)N2c3ccc(C4CCS(=O)(=O)CC4)cc3C[C@@H]12)C(=O)O.
What is the InChIKey of [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The InChIKey is MHXRZHAYRPZTAK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-19(17(21)22)10-16-15-9-13-8-12(11-4-6-27(24,25)7-5-11)2-3-14(13)20(15)18(23)26-16/h2-3,8,11,15-16H,4-7,9-10H2,1H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
[(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid has a molecular weight of 394.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-6-(1,1-dioxothian-4-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).