2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C22H18N4O2S — CID 139978180

IUPAC2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccs3)c12)c1ccccc1
InChIInChI=1S/C22H18N4O2S/c23-21(28)17(14-5-2-1-3-6-14)11-15-13-25-22-20(15)18(8-9-24-22)26-19(27)12-16-7-4-10-29-16/h1-11,13H,12H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyCMDJAZGMOXDWKE-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.83
Rot. Bonds6

About 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 139978180) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID139978180
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccs3)c12)c1ccccc1
InChIInChI=1S/C22H18N4O2S/c23-21(28)17(14-5-2-1-3-6-14)11-15-13-25-22-20(15)18(8-9-24-22)26-19(27)12-16-7-4-10-29-16/h1-11,13H,12H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyCMDJAZGMOXDWKE-UHFFFAOYSA-N
XLogP3.83
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide
CID 69376502
(Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375987
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375837
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-thiophen-2-ylacetamide
CID 16841396
(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 18400877
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
N-[3-(aminomethyl)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 82344031
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 73433751
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2-thiophen-2-ylacetamide
CID 80554562

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 139978180) is 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccs3)c12)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is CMDJAZGMOXDWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-21(28)17(14-5-2-1-3-6-14)11-15-13-25-22-20(15)18(8-9-24-22)26-19(27)12-16-7-4-10-29-16/h1-11,13H,12H2,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 402.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 139978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).