(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate

C20H16N4O3S — CID 66957987

IUPAC(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate
SMILESNC(=O)C(OC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C20H16N4O3S/c21-18(25)16(12-4-2-1-3-5-12)27-20(26)17-15(8-11-28-17)24-14-7-10-23-19-13(14)6-9-22-19/h1-11,16H,(H2,21,25)(H2,22,23,24)
InChIKeyWFALVYVHMUBNDP-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.75
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate

(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate (PubChem CID 66957987) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate
PubChem CID66957987
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate
SMILESNC(=O)C(OC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C20H16N4O3S/c21-18(25)16(12-4-2-1-3-5-12)27-20(26)17-15(8-11-28-17)24-14-7-10-23-19-13(14)6-9-22-19/h1-11,16H,(H2,21,25)(H2,22,23,24)
InChIKeyWFALVYVHMUBNDP-UHFFFAOYSA-N
XLogP3.75
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate (CID 66957987) is (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate is NC(=O)C(OC(=O)c1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate?
The InChIKey is WFALVYVHMUBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c21-18(25)16(12-4-2-1-3-5-12)27-20(26)17-15(8-11-28-17)24-14-7-10-23-19-13(14)6-9-22-19/h1-11,16H,(H2,21,25)(H2,22,23,24).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 66957987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).