4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

C21H21N3O3S — CID 146461878

IUPAC4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C2CN(Cc3cnn(-c4ccsc4)c3)CCO2)ccc2c1COC2=O
InChIInChI=1S/C21H21N3O3S/c1-14-17(2-3-18-19(14)12-27-21(18)25)20-11-23(5-6-26-20)9-15-8-22-24(10-15)16-4-7-28-13-16/h2-4,7-8,10,13,20H,5-6,9,11-12H2,1H3
InChIKeyIQLDPNRCMGDCKW-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.49
Rot. Bonds4

About 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 146461878) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
PubChem CID146461878
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C2CN(Cc3cnn(-c4ccsc4)c3)CCO2)ccc2c1COC2=O
InChIInChI=1S/C21H21N3O3S/c1-14-17(2-3-18-19(14)12-27-21(18)25)20-11-23(5-6-26-20)9-15-8-22-24(10-15)16-4-7-28-13-16/h2-4,7-8,10,13,20H,5-6,9,11-12H2,1H3
InChIKeyIQLDPNRCMGDCKW-UHFFFAOYSA-N
XLogP3.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (CID 146461878) is 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is Cc1c(C2CN(Cc3cnn(-c4ccsc4)c3)CCO2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is IQLDPNRCMGDCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-17(2-3-18-19(14)12-27-21(18)25)20-11-23(5-6-26-20)9-15-8-22-24(10-15)16-4-7-28-13-16/h2-4,7-8,10,13,20H,5-6,9,11-12H2,1H3.
What are the key properties of 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 146461878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).