methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate

C22H28N2O3S — CID 58749621

IUPACmethyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)15-7-8-16-13(11-15)10-14-12-18(28-19(14)23-16)20(25)24-9-5-6-17(24)21(26)27-4/h10,12,15,17H,5-9,11H2,1-4H3/t15?,17-/m1/s1
InChIKeyVWRUJHXPPAWQLK-OMOCHNIRSA-N
MW400.54 g/mol
LogP4.22
Rot. Bonds2

About methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate

methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 58749621) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID58749621
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namemethyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)15-7-8-16-13(11-15)10-14-12-18(28-19(14)23-16)20(25)24-9-5-6-17(24)21(26)27-4/h10,12,15,17H,5-9,11H2,1-4H3/t15?,17-/m1/s1
InChIKeyVWRUJHXPPAWQLK-OMOCHNIRSA-N
XLogP4.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate (CID 58749621) is methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3.
What is the InChIKey of methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is VWRUJHXPPAWQLK-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-22(2,3)15-7-8-16-13(11-15)10-14-12-18(28-19(14)23-16)20(25)24-9-5-6-17(24)21(26)27-4/h10,12,15,17H,5-9,11H2,1-4H3/t15?,17-/m1/s1.
What are the key properties of methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).