1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one

C26H20Cl2N4O3S2 — CID 133081130

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H20Cl2N4O3S2/c1-35-21-7-3-2-5-19(21)26(34)32-24(29-14-16-8-10-22(27)36-16)13-20(30-32)18-6-4-12-31(25(18)33)15-17-9-11-23(28)37-17/h2-13,29H,14-15H2,1H3
InChIKeySCVCNDWOLYYGBP-UHFFFAOYSA-N
MW571.51 g/mol
LogP6.50
Rot. Bonds8

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one

1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081130) has the molecular formula C26H20Cl2N4O3S2 and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081130
Molecular FormulaC26H20Cl2N4O3S2
Molecular Weight571.51 g/mol
Exact Mass570.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H20Cl2N4O3S2/c1-35-21-7-3-2-5-19(21)26(34)32-24(29-14-16-8-10-22(27)36-16)13-20(30-32)18-6-4-12-31(25(18)33)15-17-9-11-23(28)37-17/h2-13,29H,14-15H2,1H3
InChIKeySCVCNDWOLYYGBP-UHFFFAOYSA-N
XLogP6.50
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (CID 133081130) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is COc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is SCVCNDWOLYYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O3S2/c1-35-21-7-3-2-5-19(21)26(34)32-24(29-14-16-8-10-22(27)36-16)13-20(30-32)18-6-4-12-31(25(18)33)15-17-9-11-23(28)37-17/h2-13,29H,14-15H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 571.51 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).