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'}

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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).