6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid

C36H40N4O3S2 — CID 158508913

IUPAC6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)O)cc3cc2c1.CN(C)CCNC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1
InChIInChI=1S/C20H25N3OS.C16H15NO2S/c1-20(2,3)15-6-7-16-13(11-15)10-14-12-17(25-19(14)22-16)18(24)21-8-9-23(4)5;1-16(2,3)11-4-5-12-9(7-11)6-10-8-13(15(18)19)20-14(10)17-12/h6-7,10-12H,8-9H2,1-5H3,(H,21,24);4-8H,1-3H3,(H,18,19)
InChIKeyHKUPIVPUXQYWSZ-UHFFFAOYSA-N
MW640.88 g/mol
LogP8.48
Rot. Bonds5

About 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid

6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid (PubChem CID 158508913) has the molecular formula C36H40N4O3S2 and a molecular weight of 640.88 g/mol. Its IUPAC name is 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid
PubChem CID158508913
Molecular FormulaC36H40N4O3S2
Molecular Weight640.88 g/mol
Exact Mass640.25
IUPAC Name6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)O)cc3cc2c1.CN(C)CCNC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1
InChIInChI=1S/C20H25N3OS.C16H15NO2S/c1-20(2,3)15-6-7-16-13(11-15)10-14-12-17(25-19(14)22-16)18(24)21-8-9-23(4)5;1-16(2,3)11-4-5-12-9(7-11)6-10-8-13(15(18)19)20-14(10)17-12/h6-7,10-12H,8-9H2,1-5H3,(H,21,24);4-8H,1-3H3,(H,18,19)
InChIKeyHKUPIVPUXQYWSZ-UHFFFAOYSA-N
XLogP8.48
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid with MolForge

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Related Compounds

N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;benzene
CID 143292872
N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;cyclohepta-1,3,5-triene
CID 143292866
6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
CID 11854062
6-fluorothieno[2,3-b]quinoline-2-carboxylic acid
CID 44754716
N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
CID 11854576
N-[2-(dimethylamino)ethyl]-7-(trifluoromethyl)acridine-4-carboxamide
CID 11792926
5-[2-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-4-methylthiophene-2-carboxylic acid
CID 71268378
2-amino-N-[2-(dimethylamino)ethyl]-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359791
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265
N-(3-methoxypropyl)-7-methylthieno[2,3-b]quinoline-2-carboxamide
CID 22434505
N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
CID 58770874
6-methoxy-N-[(5-methylfuran-2-yl)methyl]thieno[2,3-b]quinoline-2-carboxamide
CID 15995302

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid?
The IUPAC name of 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid (CID 158508913) is 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid?
The canonical SMILES for 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid is CC(C)(C)c1ccc2nc3sc(C(=O)O)cc3cc2c1.CN(C)CCNC(=O)c1cc2cc3cc(C(C)(C)C)ccc3nc2s1.
What is the InChIKey of 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid?
The InChIKey is HKUPIVPUXQYWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.C16H15NO2S/c1-20(2,3)15-6-7-16-13(11-15)10-14-12-17(25-19(14)22-16)18(24)21-8-9-23(4)5;1-16(2,3)11-4-5-12-9(7-11)6-10-8-13(15(18)19)20-14(10)17-12/h6-7,10-12H,8-9H2,1-5H3,(H,21,24);4-8H,1-3H3,(H,18,19).
What are the key properties of 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid?
6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid has a molecular weight of 640.88 g/mol, XLogP of 8.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[2-(dimethylamino)ethyl]thieno[2,3-b]quinoline-2-carboxamide;6-tert-butylthieno[2,3-b]quinoline-2-carboxylic acid is sourced from PubChem (CID 158508913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).