N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

C24H26N4OS — CID 11854576

IUPACN-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)N[C@@H](CN)c4cccc(N)c4)cc3cc2c1
InChIInChI=1S/C24H26N4OS/c1-24(2,3)17-7-8-19-15(10-17)9-16-12-21(30-23(16)28-19)22(29)27-20(13-25)14-5-4-6-18(26)11-14/h4-12,20H,13,25-26H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyFGASDJMFCMENIS-FQEVSTJZSA-N
MW418.57 g/mol
LogP4.76
Rot. Bonds4

About N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11854576) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID11854576
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)N[C@@H](CN)c4cccc(N)c4)cc3cc2c1
InChIInChI=1S/C24H26N4OS/c1-24(2,3)17-7-8-19-15(10-17)9-16-12-21(30-23(16)28-19)22(29)27-20(13-25)14-5-4-6-18(26)11-14/h4-12,20H,13,25-26H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyFGASDJMFCMENIS-FQEVSTJZSA-N
XLogP4.76
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-amino-1-[3-(pyrazine-2-carbonylamino)phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
CID 58770874
N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;benzene
CID 143292872
6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
CID 11854062
N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;cyclohepta-1,3,5-triene
CID 143292866
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
N-[(1S)-2-amino-1-(4-aminophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847787
(6R)-N-[(1S)-2-amino-1-[3-[(6-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749747
6-methyl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]quinoline-2-carboxamide
CID 20966316
N-[(1S)-2-amino-1-(4-carbamoylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847821
N'-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]quinoline-2-carbohydrazide
CID 1485303
N-(3-chlorophenyl)-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 20966315
N-(2-chloro-4-methylphenyl)-6-methylthieno[2,3-b]quinoline-2-carboxamide
CID 20966408

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (CID 11854576) is N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)c1ccc2nc3sc(C(=O)N[C@@H](CN)c4cccc(N)c4)cc3cc2c1.
What is the InChIKey of N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is FGASDJMFCMENIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-24(2,3)17-7-8-19-15(10-17)9-16-12-21(30-23(16)28-19)22(29)27-20(13-25)14-5-4-6-18(26)11-14/h4-12,20H,13,25-26H2,1-3H3,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-(3-aminophenyl)ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11854576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).