6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C24H28N2O2S — CID 58749884

IUPAC6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CO)c4ccccc4)cc3cc2C1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)18-9-10-19-16(12-18)11-17-13-21(29-23(17)26-19)22(28)25-20(14-27)15-7-5-4-6-8-15/h4-8,11,13,18,20,27H,9-10,12,14H2,1-3H3,(H,25,28)/t18?,20-/m1/s1
InChIKeyUAEQHXPYDDTRJI-ROPPNANJSA-N
MW408.57 g/mol
LogP4.91
Rot. Bonds4

About 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58749884) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID58749884
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CO)c4ccccc4)cc3cc2C1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)18-9-10-19-16(12-18)11-17-13-21(29-23(17)26-19)22(28)25-20(14-27)15-7-5-4-6-8-15/h4-8,11,13,18,20,27H,9-10,12,14H2,1-3H3,(H,25,28)/t18?,20-/m1/s1
InChIKeyUAEQHXPYDDTRJI-ROPPNANJSA-N
XLogP4.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
N-[(1S)-2-amino-1-(4-aminophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847787
1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
CID 155321028
N-[(1S)-2-amino-1-(4-carbamoylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847821
(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155321127
6-tert-butyl-N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749804
N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 11847822
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
N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749825
N-(2-aminoethyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847752
(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 69152451
(6S)-N-[(1R)-3-[bis(2-hydroxyethyl)amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155320588

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 58749884) is 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CO)c4ccccc4)cc3cc2C1.
What is the InChIKey of 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is UAEQHXPYDDTRJI-ROPPNANJSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-24(2,3)18-9-10-19-16(12-18)11-17-13-21(29-23(17)26-19)22(28)25-20(14-27)15-7-5-4-6-8-15/h4-8,11,13,18,20,27H,9-10,12,14H2,1-3H3,(H,25,28)/t18?,20-/m1/s1.
What are the key properties of 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58749884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).