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

C29H33N5O2S — CID 11848040

IUPAC(6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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)c5ccc[nH]5)c4)cc3cc2C1
InChIInChI=1S/C29H33N5O2S/c1-29(2,3)20-9-10-22-18(13-20)12-19-15-25(37-28(19)34-22)27(36)33-24(16-30)17-6-4-7-21(14-17)32-26(35)23-8-5-11-31-23/h4-8,11-12,14-15,20,24,31H,9-10,13,16,30H2,1-3H3,(H,32,35)(H,33,36)/t20-,24-/m1/s1
InChIKeyXXRRBGFHJHXTFN-HYBUGGRVSA-N
MW515.68 g/mol
LogP5.46
Rot. Bonds6

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

(6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11848040) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID11848040
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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)c5ccc[nH]5)c4)cc3cc2C1
InChIInChI=1S/C29H33N5O2S/c1-29(2,3)20-9-10-22-18(13-20)12-19-15-25(37-28(19)34-22)27(36)33-24(16-30)17-6-4-7-21(14-17)32-26(35)23-8-5-11-31-23/h4-8,11-12,14-15,20,24,31H,9-10,13,16,30H2,1-3H3,(H,32,35)(H,33,36)/t20-,24-/m1/s1
InChIKeyXXRRBGFHJHXTFN-HYBUGGRVSA-N
XLogP5.46
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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

acs.jmedchem.1c00409_ST.211
CID 72708469
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CID 145966884
N-{(Z)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-4-methyl-benzamide
CID 6509573
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
N-{(E)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 1568295
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(2-thienyl)vinyl]-4-methylbenzamide
CID 1832584
2-[(4-Acetyl-phenyl)-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-thiophen-2-yl-acetamide
CID 3190913
6-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,5-dimethyl-phenyl)-amide
CID 3219090
Thiophene-2-carboxylic acid (cyclohexylcarbamoyl-quinolin-6-yl-methyl)-thiophen-2-ylmethyl-amide
CID 3219096
N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 4963385
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(2-thienyl)vinyl]-3,4-dimethylbenzamide
CID 5736528

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11848040) is (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-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-(1H-pyrrole-2-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-(1H-pyrrole-2-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)c5ccc[nH]5)c4)cc3cc2C1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is XXRRBGFHJHXTFN-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-29(2,3)20-9-10-22-18(13-20)12-19-15-25(37-28(19)34-22)27(36)33-24(16-30)17-6-4-7-21(14-17)32-26(35)23-8-5-11-31-23/h4-8,11-12,14-15,20,24,31H,9-10,13,16,30H2,1-3H3,(H,32,35)(H,33,36)/t20-,24-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11848040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).