N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine

C21H21N3S2 — CID 144646806

IUPACN-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine
SMILESCCN(CC)Sc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1
InChIInChI=1S/C21H21N3S2/c1-3-24(4-2)26-17-7-5-6-15(12-17)19-13-23-21-20(19)18(8-10-22-21)16-9-11-25-14-16/h5-14H,3-4H2,1-2H3,(H,22,23)
InChIKeyGMBCGDZGMIJNFT-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.31
Rot. Bonds6

About N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine

N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine (PubChem CID 144646806) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine
PubChem CID144646806
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC NameN-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine
SMILESCCN(CC)Sc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1
InChIInChI=1S/C21H21N3S2/c1-3-24(4-2)26-17-7-5-6-15(12-17)19-13-23-21-20(19)18(8-10-22-21)16-9-11-25-14-16/h5-14H,3-4H2,1-2H3,(H,22,23)
InChIKeyGMBCGDZGMIJNFT-UHFFFAOYSA-N
XLogP6.31
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine 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

3-(2-chloro-3-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 90221373
3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 90398781
(3-hydroxyphenyl)-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385108
3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 11151524
(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143071850
3-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 118967681
N-ethyl-2-methoxyethanamine;4-methoxy-3-[(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]benzenethiol
CID 144647128
3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 160573858
3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 88588738
3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087474
N-(2-methoxy-5-morpholin-4-ylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 90226323
6-thiophen-3-yl-5H-pyrrolo[2,3-b]pyrazine
CID 6538803

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine?
The IUPAC name of N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine (CID 144646806) is N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine.
What is the SMILES notation for N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine?
The canonical SMILES for N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine is CCN(CC)Sc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1.
What is the InChIKey of N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine?
The InChIKey is GMBCGDZGMIJNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-3-24(4-2)26-17-7-5-6-15(12-17)19-13-23-21-20(19)18(8-10-22-21)16-9-11-25-14-16/h5-14H,3-4H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine?
N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine has a molecular weight of 379.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine is sourced from PubChem (CID 144646806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).