2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid

C21H27N3O3S — CID 108744577

IUPAC2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1c2c(nc3ccccc13)CCN(CC)C2)C(=O)O
InChIInChI=1S/C21H27N3O3S/c1-3-24-11-9-17-15(13-24)19(14-7-5-6-8-16(14)22-17)20(25)23-18(21(26)27)10-12-28-4-2/h5-8,18H,3-4,9-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyUMZHOCAVYJRNBG-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.94
Rot. Bonds8

About 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid

2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108744577) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID108744577
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)c1c2c(nc3ccccc13)CCN(CC)C2)C(=O)O
InChIInChI=1S/C21H27N3O3S/c1-3-24-11-9-17-15(13-24)19(14-7-5-6-8-16(14)22-17)20(25)23-18(21(26)27)10-12-28-4-2/h5-8,18H,3-4,9-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyUMZHOCAVYJRNBG-UHFFFAOYSA-N
XLogP2.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-oxobutanoic acid
CID 108804809
2-ethyl-N-(3-methylbutyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804812
2-ethyl-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 18083356
2-ethyl-N-(2-phenylsulfanylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792762
N-(2,6-difluorophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792780
N-(1-adamantyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792860
2-ethyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804890
N-(2-cyanophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792712
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777
N-(9,10-dioxoanthracen-1-yl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792798
2-benzyl-N-[(2R)-6-methylheptan-2-yl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 2453404
N-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 26209459

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid (CID 108744577) is 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)c1c2c(nc3ccccc13)CCN(CC)C2)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is UMZHOCAVYJRNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-24-11-9-17-15(13-24)19(14-7-5-6-8-16(14)22-17)20(25)23-18(21(26)27)10-12-28-4-2/h5-8,18H,3-4,9-13H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid?
2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 401.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108744577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).