(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

C36H44N4O3S — CID 155320737

IUPAC(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
SMILESCOC[C@@H]1CCCN1CCC(NC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C36H44N4O3S/c1-36(2,3)28-12-13-30-26(19-28)18-27-20-32(44-35(27)39-30)34(42)38-31(15-17-40-16-5-6-29(40)22-43-4)24-9-7-23(8-10-24)25-11-14-33(41)37-21-25/h7-11,14,18,20-21,28-29,31H,5-6,12-13,15-17,19,22H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,31?/m0/s1
InChIKeyCLTGGFQSSBYNFA-MYABOAQRSA-N
MW612.84 g/mol
LogP6.77
Rot. Bonds9

About (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

(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 (PubChem CID 155320737) has the molecular formula C36H44N4O3S and a molecular weight of 612.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155320737
Molecular FormulaC36H44N4O3S
Molecular Weight612.84 g/mol
Exact Mass612.31
IUPAC Name(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
SMILESCOC[C@@H]1CCCN1CCC(NC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C36H44N4O3S/c1-36(2,3)28-12-13-30-26(19-28)18-27-20-32(44-35(27)39-30)34(42)38-31(15-17-40-16-5-6-29(40)22-43-4)24-9-7-23(8-10-24)25-11-14-33(41)37-21-25/h7-11,14,18,20-21,28-29,31H,5-6,12-13,15-17,19,22H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,31?/m0/s1
InChIKeyCLTGGFQSSBYNFA-MYABOAQRSA-N
XLogP6.77
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749884
(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
(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749825
sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate
CID 155320395
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
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320730
N-(6-amino-3-pyridinyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847861

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H]1CCCN1CCC(NC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3)c1ccc(-c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of (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?
The InChIKey is CLTGGFQSSBYNFA-MYABOAQRSA-N. The full InChI is InChI=1S/C36H44N4O3S/c1-36(2,3)28-12-13-30-26(19-28)18-27-20-32(44-35(27)39-30)34(42)38-31(15-17-40-16-5-6-29(40)22-43-4)24-9-7-23(8-10-24)25-11-14-33(41)37-21-25/h7-11,14,18,20-21,28-29,31H,5-6,12-13,15-17,19,22H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.84 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155320737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).