3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one

C29H26ClN5O3S2 — CID 133081302

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one
SMILESO=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccsc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C29H26ClN5O3S2/c30-26-8-7-23(40-26)17-31-27-16-25(24-2-1-10-34(29(24)37)18-20-9-15-39-19-20)32-35(27)28(36)21-3-5-22(6-4-21)33-11-13-38-14-12-33/h1-10,15-16,19,31H,11-14,17-18H2
InChIKeyJUENVNJXRYCATH-UHFFFAOYSA-N
MW592.15 g/mol
LogP5.67
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one (PubChem CID 133081302) has the molecular formula C29H26ClN5O3S2 and a molecular weight of 592.15 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one
PubChem CID133081302
Molecular FormulaC29H26ClN5O3S2
Molecular Weight592.15 g/mol
Exact Mass591.12
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one
SMILESO=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccsc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C29H26ClN5O3S2/c30-26-8-7-23(40-26)17-31-27-16-25(24-2-1-10-34(29(24)37)18-20-9-15-39-19-20)32-35(27)28(36)21-3-5-22(6-4-21)33-11-13-38-14-12-33/h1-10,15-16,19,31H,11-14,17-18H2
InChIKeyJUENVNJXRYCATH-UHFFFAOYSA-N
XLogP5.67
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.15
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one (CID 133081302) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one is O=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccsc3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one?
The InChIKey is JUENVNJXRYCATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S2/c30-26-8-7-23(40-26)17-31-27-16-25(24-2-1-10-34(29(24)37)18-20-9-15-39-19-20)32-35(27)28(36)21-3-5-22(6-4-21)33-11-13-38-14-12-33/h1-10,15-16,19,31H,11-14,17-18H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one has a molecular weight of 592.15 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).