(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C36H44N4O5S — CID 155320887

IUPAC(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1
InChIInChI=1S/C36H44N4O5S/c1-36(2,3)26-9-10-27-23(15-26)14-24-17-30(46-35(24)40-27)34(45)39-28(12-13-37-29-16-25(19-41)32(43)33(29)44)21-6-4-20(5-7-21)22-8-11-31(42)38-18-22/h4-8,11,14,17-18,25-26,28-29,32-33,37,41,43-44H,9-10,12-13,15-16,19H2,1-3H3,(H,38,42)(H,39,45)/t25-,26+,28-,29-,32-,33+/m1/s1
InChIKeyNCIPMHZAGPEUDP-DXXLOVFJSA-N
MW644.84 g/mol
LogP4.36
Rot. Bonds9

About (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155320887) has the molecular formula C36H44N4O5S and a molecular weight of 644.84 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID155320887
Molecular FormulaC36H44N4O5S
Molecular Weight644.84 g/mol
Exact Mass644.30
IUPAC Name(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1
InChIInChI=1S/C36H44N4O5S/c1-36(2,3)26-9-10-27-23(15-26)14-24-17-30(46-35(24)40-27)34(45)39-28(12-13-37-29-16-25(19-41)32(43)33(29)44)21-6-4-20(5-7-21)22-8-11-31(42)38-18-22/h4-8,11,14,17-18,25-26,28-29,32-33,37,41,43-44H,9-10,12-13,15-16,19H2,1-3H3,(H,38,42)(H,39,45)/t25-,26+,28-,29-,32-,33+/m1/s1
InChIKeyNCIPMHZAGPEUDP-DXXLOVFJSA-N
XLogP4.36
TPSA147.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

(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
(6S)-6-tert-butyl-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155320737
(6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155321047
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
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
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)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
6-tert-butyl-N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749804
N-(2-aminoethyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847752
N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749825

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 155320887) is (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c4ccc(-c5ccc(=O)[nH]c5)cc4)cc3cc2C1.
What is the InChIKey of (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is NCIPMHZAGPEUDP-DXXLOVFJSA-N. The full InChI is InChI=1S/C36H44N4O5S/c1-36(2,3)26-9-10-27-23(15-26)14-24-17-30(46-35(24)40-27)34(45)39-28(12-13-37-29-16-25(19-41)32(43)33(29)44)21-6-4-20(5-7-21)22-8-11-31(42)38-18-22/h4-8,11,14,17-18,25-26,28-29,32-33,37,41,43-44H,9-10,12-13,15-16,19H2,1-3H3,(H,38,42)(H,39,45)/t25-,26+,28-,29-,32-,33+/m1/s1.
What are the key properties of (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 644.84 g/mol, XLogP of 4.36, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-[(1R)-3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).