N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol

C23H28N4O2S2 — CID 144647128

IUPACN-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol
SMILESCCNCCOC.COc1ccc(S)cc1Nc1c[nH]c2nccc(-c3ccsc3)c12
InChIInChI=1S/C18H15N3OS2.C5H13NO/c1-22-16-3-2-12(23)8-14(16)21-15-9-20-18-17(15)13(4-6-19-18)11-5-7-24-10-11;1-3-6-4-5-7-2/h2-10,21,23H,1H3,(H,19,20);6H,3-5H2,1-2H3
InChIKeyMIIPQAPQKFMDCT-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.57
Rot. Bonds8

About N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol

N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol (PubChem CID 144647128) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol.

Molecular Properties

Compound NameN-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol
PubChem CID144647128
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC NameN-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol
SMILESCCNCCOC.COc1ccc(S)cc1Nc1c[nH]c2nccc(-c3ccsc3)c12
InChIInChI=1S/C18H15N3OS2.C5H13NO/c1-22-16-3-2-12(23)8-14(16)21-15-9-20-18-17(15)13(4-6-19-18)11-5-7-24-10-11;1-3-6-4-5-7-2/h2-10,21,23H,1H3,(H,19,20);6H,3-5H2,1-2H3
InChIKeyMIIPQAPQKFMDCT-UHFFFAOYSA-N
XLogP5.57
TPSA71.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol 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

2-(phenoxymethyl)-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025793
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-[(4-fluorophenoxy)methyl]-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 155540446
2-(phenoxymethyl)-6-(3-propan-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
CID 155548368
N-(2-ethoxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)acetamide
CID 141521762
Imidazole derivative 11
CID 9930072
N-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 90226156
3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 90389093
6-(aminomethyl)-N-[4-fluoro-2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]oxyphenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 91614583
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
CID 130442792
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate
CID 130442803
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate
CID 130442811

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol?
The IUPAC name of N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol (CID 144647128) is N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol.
What is the SMILES notation for N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol?
The canonical SMILES for N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol is CCNCCOC.COc1ccc(S)cc1Nc1c[nH]c2nccc(-c3ccsc3)c12.
What is the InChIKey of N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol?
The InChIKey is MIIPQAPQKFMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2.C5H13NO/c1-22-16-3-2-12(23)8-14(16)21-15-9-20-18-17(15)13(4-6-19-18)11-5-7-24-10-11;1-3-6-4-5-7-2/h2-10,21,23H,1H3,(H,19,20);6H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol?
N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol has a molecular weight of 456.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol is sourced from PubChem (CID 144647128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).