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

C25H27N3OS — CID 155725973

IUPAC(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC#N)c4ccccc4)cc3cc2C1
InChIInChI=1S/C25H27N3OS/c1-25(2,3)19-9-10-20-17(14-19)13-18-15-22(30-24(18)28-20)23(29)27-21(11-12-26)16-7-5-4-6-8-16/h4-8,13,15,19,21H,9-11,14H2,1-3H3,(H,27,29)/t19-,21+/m0/s1
InChIKeyFTXXKGMPOPFEQG-PZJWPPBQSA-N
MW417.58 g/mol
LogP5.83
Rot. Bonds4

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

(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155725973) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID155725973
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC#N)c4ccccc4)cc3cc2C1
InChIInChI=1S/C25H27N3OS/c1-25(2,3)19-9-10-20-17(14-19)13-18-15-22(30-24(18)28-20)23(29)27-21(11-12-26)16-7-5-4-6-8-16/h4-8,13,15,19,21H,9-11,14H2,1-3H3,(H,27,29)/t19-,21+/m0/s1
InChIKeyFTXXKGMPOPFEQG-PZJWPPBQSA-N
XLogP5.83
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155321127
N-[(1S)-2-amino-1-(4-carbamoylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847821
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
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-(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
(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749747

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 155725973) is (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC#N)c4ccccc4)cc3cc2C1.
What is the InChIKey of (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is FTXXKGMPOPFEQG-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-25(2,3)19-9-10-20-17(14-19)13-18-15-22(30-24(18)28-20)23(29)27-21(11-12-26)16-7-5-4-6-8-16/h4-8,13,15,19,21H,9-11,14H2,1-3H3,(H,27,29)/t19-,21+/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155725973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).