3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one

C22H15ClN4O3S2 — CID 133081098

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(-c3cccs3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H15ClN4O3S2/c23-18-6-5-15(32-18)12-24-19-11-17(25-27(19)21(28)14-7-9-30-13-14)16-3-1-8-26(22(16)29)20-4-2-10-31-20/h1-11,13,24H,12H2
InChIKeyLWYSFQLIJXNGSD-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.37
Rot. Bonds6

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one (PubChem CID 133081098) has the molecular formula C22H15ClN4O3S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one
PubChem CID133081098
Molecular FormulaC22H15ClN4O3S2
Molecular Weight482.97 g/mol
Exact Mass482.03
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(-c3cccs3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H15ClN4O3S2/c23-18-6-5-15(32-18)12-24-19-11-17(25-27(19)21(28)14-7-9-30-13-14)16-3-1-8-26(22(16)29)20-4-2-10-31-20/h1-11,13,24H,12H2
InChIKeyLWYSFQLIJXNGSD-UHFFFAOYSA-N
XLogP5.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one (CID 133081098) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one is O=C(c1ccoc1)n1nc(-c2cccn(-c3cccs3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one?
The InChIKey is LWYSFQLIJXNGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3S2/c23-18-6-5-15(32-18)12-24-19-11-17(25-27(19)21(28)14-7-9-30-13-14)16-3-1-8-26(22(16)29)20-4-2-10-31-20/h1-11,13,24H,12H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one has a molecular weight of 482.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-thiophen-2-ylpyridin-2-one is sourced from PubChem (CID 133081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).