(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C28H31N5O2S2 — CID 11847918

IUPAC(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5ccns5)c4)cc3cc2C1
InChIInChI=1S/C28H31N5O2S2/c1-28(2,3)19-7-8-21-17(12-19)11-18-14-24(36-27(18)33-21)26(35)32-22(15-29)16-5-4-6-20(13-16)31-25(34)23-9-10-30-37-23/h4-6,9-11,13-14,19,22H,7-8,12,15,29H2,1-3H3,(H,31,34)(H,32,35)/t19-,22-/m1/s1
InChIKeySMFBIMNVMZQONC-DENIHFKCSA-N
MW533.72 g/mol
LogP5.59
Rot. Bonds6

About (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11847918) has the molecular formula C28H31N5O2S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID11847918
Molecular FormulaC28H31N5O2S2
Molecular Weight533.72 g/mol
Exact Mass533.19
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5ccns5)c4)cc3cc2C1
InChIInChI=1S/C28H31N5O2S2/c1-28(2,3)19-7-8-21-17(12-19)11-18-14-24(36-27(18)33-21)26(35)32-22(15-29)16-5-4-6-20(13-16)31-25(34)23-9-10-30-37-23/h4-6,9-11,13-14,19,22H,7-8,12,15,29H2,1-3H3,(H,31,34)(H,32,35)/t19-,22-/m1/s1
InChIKeySMFBIMNVMZQONC-DENIHFKCSA-N
XLogP5.59
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,3-dimethyl-phenyl)-amide
CID 1457119
8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,5-dimethyl-phenyl)-amide
CID 1457133
6-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,5-dimethyl-phenyl)-amide
CID 3219090
7-methyl-N-propan-2-ylthieno[2,3-b]quinoline-2-carboxamide
CID 3625962
N-[(4-Ethylphenyl)methyl]-1-[5-(1H-indol-1-YL)thiophene-2-carbonyl]piperidine-4-carboxamide
CID 16025819
N-{3-[ethyl(3-methylphenyl)amino]propyl}-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 16028871
6-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-b]quinoline-2-carboxamide
CID 16028877
6-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]thieno[2,3-b]quinoline-2-carboxamide
CID 16028878
6-methyl-N-{3-[methyl(phenyl)amino]propyl}thieno[2,3-b]quinoline-2-carboxamide
CID 16028889
7-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,3-dimethyl-phenyl)-amide
CID 3219077
N-{3-[ethyl(phenyl)amino]propyl}-7-methylthieno[2,3-b]quinoline-2-carboxamide
CID 15990456
1-(5-indol-1-ylthiophene-2-carbonyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 16025796

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11847918) is (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5ccns5)c4)cc3cc2C1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is SMFBIMNVMZQONC-DENIHFKCSA-N. The full InChI is InChI=1S/C28H31N5O2S2/c1-28(2,3)19-7-8-21-17(12-19)11-18-14-24(36-27(18)33-21)26(35)32-22(15-29)16-5-4-6-20(13-16)31-25(34)23-9-10-30-37-23/h4-6,9-11,13-14,19,22H,7-8,12,15,29H2,1-3H3,(H,31,34)(H,32,35)/t19-,22-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11847918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).