(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C25H27BrN2O2S — CID 155321127

IUPAC(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CC=O)c4ccc(Br)cc4)cc3cc2C1
InChIInChI=1S/C25H27BrN2O2S/c1-25(2,3)18-6-9-20-16(13-18)12-17-14-22(31-24(17)28-20)23(30)27-21(10-11-29)15-4-7-19(26)8-5-15/h4-5,7-8,11-12,14,18,21H,6,9-10,13H2,1-3H3,(H,27,30)/t18-,21?/m0/s1
InChIKeyINPDMFHKQGHYKO-YMXDCFFPSA-N
MW499.47 g/mol
LogP6.27
Rot. Bonds5

About (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155321127) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID155321127
Molecular FormulaC25H27BrN2O2S
Molecular Weight499.47 g/mol
Exact Mass498.10
IUPAC Name(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CC=O)c4ccc(Br)cc4)cc3cc2C1
InChIInChI=1S/C25H27BrN2O2S/c1-25(2,3)18-6-9-20-16(13-18)12-17-14-22(31-24(17)28-20)23(30)27-21(10-11-29)15-4-7-19(26)8-5-15/h4-5,7-8,11-12,14,18,21H,6,9-10,13H2,1-3H3,(H,27,30)/t18-,21?/m0/s1
InChIKeyINPDMFHKQGHYKO-YMXDCFFPSA-N
XLogP6.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-amino-1-(4-aminophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847787
6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749884
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)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 164934948
N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749825
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-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
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-(2-aminoethyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847752
(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
(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 69152451

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 155321127) is (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CC=O)c4ccc(Br)cc4)cc3cc2C1.
What is the InChIKey of (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is INPDMFHKQGHYKO-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H27BrN2O2S/c1-25(2,3)18-6-9-20-16(13-18)12-17-14-22(31-24(17)28-20)23(30)27-21(10-11-29)15-4-7-19(26)8-5-15/h4-5,7-8,11-12,14,18,21H,6,9-10,13H2,1-3H3,(H,27,30)/t18-,21?/m0/s1.
What are the key properties of (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155321127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).