1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one

C18H19NOS — CID 155726073

IUPAC1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C18H19NOS/c1-5-15(20)16-10-12-8-11-9-13(18(2,3)4)6-7-14(11)19-17(12)21-16/h1,8,10,13H,6-7,9H2,2-4H3/t13-/m0/s1
InChIKeyGWGGDRPUTAVOCA-ZDUSSCGKSA-N
MW297.42 g/mol
LogP4.26
Rot. Bonds1

About 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one

1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one (PubChem CID 155726073) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one
PubChem CID155726073
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3
InChIInChI=1S/C18H19NOS/c1-5-15(20)16-10-12-8-11-9-13(18(2,3)4)6-7-14(11)19-17(12)21-16/h1,8,10,13H,6-7,9H2,2-4H3/t13-/m0/s1
InChIKeyGWGGDRPUTAVOCA-ZDUSSCGKSA-N
XLogP4.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 69152451
6-tert-butyl-N-hydroxy-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 158244889
6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile;6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 158446911
11-tert-butyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 11847751
N-(2-aminoethyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847752
2-(2-aminoethylamino)-1-(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
CID 143292446
6-tert-butyl-N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749804
6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbaldehyde
CID 89208082
N-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)methyl]cyclopropanecarboxamide
CID 143292556
N-(6-amino-3-pyridinyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847861
(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749884

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one (CID 155726073) is 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one is C#CC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3.
What is the InChIKey of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?
The InChIKey is GWGGDRPUTAVOCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NOS/c1-5-15(20)16-10-12-8-11-9-13(18(2,3)4)6-7-14(11)19-17(12)21-16/h1,8,10,13H,6-7,9H2,2-4H3/t13-/m0/s1.
What are the key properties of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?
1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one has a molecular weight of 297.42 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 155726073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).