2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile

C25H20N4O3S — CID 66970646

IUPAC2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1c(C(=O)N2CC[C@@H](O)C2)sc2c1ccc(=O)n2-c1ccccc1
InChIInChI=1S/C25H20N4O3S/c26-14-16-6-4-5-9-20(16)27-22-19-10-11-21(31)29(17-7-2-1-3-8-17)25(19)33-23(22)24(32)28-13-12-18(30)15-28/h1-11,18,27,30H,12-13,15H2/t18-/m1/s1
InChIKeyPHSAUCGEGXBTJY-GOSISDBHSA-N
MW456.53 g/mol
LogP3.87
Rot. Bonds4

About 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile

2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile (PubChem CID 66970646) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile
PubChem CID66970646
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1c(C(=O)N2CC[C@@H](O)C2)sc2c1ccc(=O)n2-c1ccccc1
InChIInChI=1S/C25H20N4O3S/c26-14-16-6-4-5-9-20(16)27-22-19-10-11-21(31)29(17-7-2-1-3-8-17)25(19)33-23(22)24(32)28-13-12-18(30)15-28/h1-11,18,27,30H,12-13,15H2/t18-/m1/s1
InChIKeyPHSAUCGEGXBTJY-GOSISDBHSA-N
XLogP3.87
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile (CID 66970646) is 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1c(C(=O)N2CC[C@@H](O)C2)sc2c1ccc(=O)n2-c1ccccc1.
What is the InChIKey of 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile?
The InChIKey is PHSAUCGEGXBTJY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20N4O3S/c26-14-16-6-4-5-9-20(16)27-22-19-10-11-21(31)29(17-7-2-1-3-8-17)25(19)33-23(22)24(32)28-13-12-18(30)15-28/h1-11,18,27,30H,12-13,15H2/t18-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile?
2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-oxo-7-phenylthieno[2,3-b]pyridin-3-yl]amino]benzonitrile is sourced from PubChem (CID 66970646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).