1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone

C18H19NO2S — CID 134872429

IUPAC1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1cccs1
InChIInChI=1S/C18H19NO2S/c1-18(2)19(16(20)11-13-7-5-9-22-13)17-14-8-4-3-6-12(14)10-15(17)21-18/h3-9,15,17H,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyKVWLRMHSOBSMGA-WBVHZDCISA-N
MW313.42 g/mol
LogP3.55
Rot. Bonds2

About 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone

1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone (PubChem CID 134872429) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
PubChem CID134872429
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1cccs1
InChIInChI=1S/C18H19NO2S/c1-18(2)19(16(20)11-13-7-5-9-22-13)17-14-8-4-3-6-12(14)10-15(17)21-18/h3-9,15,17H,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyKVWLRMHSOBSMGA-WBVHZDCISA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone (CID 134872429) is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone is CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is KVWLRMHSOBSMGA-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19NO2S/c1-18(2)19(16(20)11-13-7-5-9-22-13)17-14-8-4-3-6-12(14)10-15(17)21-18/h3-9,15,17H,10-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone?
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 313.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 134872429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).