[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate

C28H34N2O5S — CID 91282753

IUPAC[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate
SMILESCCCC1C(C)C(C)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nc2ncccc2o1
InChIInChI=1S/C28H34N2O5S/c1-5-8-19-18(3)17(2)15-27(4)20(19)11-12-28(27,35-25(32)22-10-7-14-33-22)23(31)16-36-26-30-24-21(34-26)9-6-13-29-24/h6-7,9-10,13-14,17-20H,5,8,11-12,15-16H2,1-4H3
InChIKeyPASNEFAOMVOIMD-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.58
Rot. Bonds8

About [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate

[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate (PubChem CID 91282753) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate
PubChem CID91282753
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate
SMILESCCCC1C(C)C(C)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nc2ncccc2o1
InChIInChI=1S/C28H34N2O5S/c1-5-8-19-18(3)17(2)15-27(4)20(19)11-12-28(27,35-25(32)22-10-7-14-33-22)23(31)16-36-26-30-24-21(34-26)9-6-13-29-24/h6-7,9-10,13-14,17-20H,5,8,11-12,15-16H2,1-4H3
InChIKeyPASNEFAOMVOIMD-UHFFFAOYSA-N
XLogP6.58
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 57392164
(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 160891651
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 58362851
[(11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70991164
2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
CID 90974759
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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N-(3-chlorophenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948919
N-(2-methoxyphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948841
[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
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N-(4-acetylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
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[(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 11533774

Frequently Asked Questions

What is the IUPAC name of [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate?
The IUPAC name of [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate (CID 91282753) is [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate.
What is the SMILES notation for [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate?
The canonical SMILES for [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate is CCCC1C(C)C(C)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nc2ncccc2o1.
What is the InChIKey of [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate?
The InChIKey is PASNEFAOMVOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-5-8-19-18(3)17(2)15-27(4)20(19)11-12-28(27,35-25(32)22-10-7-14-33-22)23(31)16-36-26-30-24-21(34-26)9-6-13-29-24/h6-7,9-10,13-14,17-20H,5,8,11-12,15-16H2,1-4H3.
What are the key properties of [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate?
[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate is sourced from PubChem (CID 91282753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).