tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane

C19H27NO3S — CID 145234625

IUPACtert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane
SMILESCC.Cc1csc2c1C1C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C17H21NO3S.C2H6/c1-9-7-18(16(20)21-17(3,4)5)11-6-12(19)15-14(13(9)11)10(2)8-22-15;1-2/h6,8-9,13H,7H2,1-5H3;1-2H3/t9-,13?;/m1./s1
InChIKeyQSBYFHOLKVQMQJ-DAPMCEHPSA-N
MW349.50 g/mol
LogP5.13
Rot. Bonds

About tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane

tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane (PubChem CID 145234625) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane
PubChem CID145234625
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nametert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane
SMILESCC.Cc1csc2c1C1C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C17H21NO3S.C2H6/c1-9-7-18(16(20)21-17(3,4)5)11-6-12(19)15-14(13(9)11)10(2)8-22-15;1-2/h6,8-9,13H,7H2,1-5H3;1-2H3/t9-,13?;/m1./s1
InChIKeyQSBYFHOLKVQMQJ-DAPMCEHPSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane?
The IUPAC name of tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane (CID 145234625) is tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane?
The canonical SMILES for tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane is CC.Cc1csc2c1C1C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane?
The InChIKey is QSBYFHOLKVQMQJ-DAPMCEHPSA-N. The full InChI is InChI=1S/C17H21NO3S.C2H6/c1-9-7-18(16(20)21-17(3,4)5)11-6-12(19)15-14(13(9)11)10(2)8-22-15;1-2/h6,8-9,13H,7H2,1-5H3;1-2H3/t9-,13?;/m1./s1.
What are the key properties of tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane?
tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane has a molecular weight of 349.50 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane is sourced from PubChem (CID 145234625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).