3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one

C21H21N5O4S — CID 122515719

IUPAC3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
SMILESCOc1nc(N2CCC(Nc3ccc4c(c3)CS(=O)(=O)C4)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N5O4S/c1-30-20-17(15-9-22-23-10-15)4-5-19(25-20)26-7-6-18(21(26)27)24-16-3-2-13-11-31(28,29)12-14(13)8-16/h2-5,8-10,18,24H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyPCYGUAYXAAVFKA-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one

3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 122515719) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID122515719
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
SMILESCOc1nc(N2CCC(Nc3ccc4c(c3)CS(=O)(=O)C4)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21N5O4S/c1-30-20-17(15-9-22-23-10-15)4-5-19(25-20)26-7-6-18(21(26)27)24-16-3-2-13-11-31(28,29)12-14(13)8-16/h2-5,8-10,18,24H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyPCYGUAYXAAVFKA-UHFFFAOYSA-N
XLogP2.13
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one 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 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one (CID 122515719) is 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one is COc1nc(N2CCC(Nc3ccc4c(c3)CS(=O)(=O)C4)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is PCYGUAYXAAVFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-30-20-17(15-9-22-23-10-15)4-5-19(25-20)26-7-6-18(21(26)27)24-16-3-2-13-11-31(28,29)12-14(13)8-16/h2-5,8-10,18,24H,6-7,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one?
3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 439.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 122515719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).