methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate

C27H19Cl2N5O5S2 — CID 145048411

IUPACmethyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3Cl)n2)n(CC(=O)c2ccsn2)c(=O)c1
InChIInChI=1S/C27H19Cl2N5O5S2/c1-39-27(38)15-10-21(33(25(36)11-15)14-22(35)19-8-9-40-32-19)20-12-24(30-13-16-6-7-23(29)41-16)34(31-20)26(37)17-4-2-3-5-18(17)28/h2-12,30H,13-14H2,1H3
InChIKeyWCUREUDMAUVOCT-UHFFFAOYSA-N
MW628.52 g/mol
LogP5.51
Rot. Bonds9

About methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate

methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate (PubChem CID 145048411) has the molecular formula C27H19Cl2N5O5S2 and a molecular weight of 628.52 g/mol. Its IUPAC name is methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate
PubChem CID145048411
Molecular FormulaC27H19Cl2N5O5S2
Molecular Weight628.52 g/mol
Exact Mass627.02
IUPAC Namemethyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3Cl)n2)n(CC(=O)c2ccsn2)c(=O)c1
InChIInChI=1S/C27H19Cl2N5O5S2/c1-39-27(38)15-10-21(33(25(36)11-15)14-22(35)19-8-9-40-32-19)20-12-24(30-13-16-6-7-23(29)41-16)34(31-20)26(37)17-4-2-3-5-18(17)28/h2-12,30H,13-14H2,1H3
InChIKeyWCUREUDMAUVOCT-UHFFFAOYSA-N
XLogP5.51
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate (CID 145048411) is methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate is COC(=O)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3Cl)n2)n(CC(=O)c2ccsn2)c(=O)c1.
What is the InChIKey of methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate?
The InChIKey is WCUREUDMAUVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5O5S2/c1-39-27(38)15-10-21(33(25(36)11-15)14-22(35)19-8-9-40-32-19)20-12-24(30-13-16-6-7-23(29)41-16)34(31-20)26(37)17-4-2-3-5-18(17)28/h2-12,30H,13-14H2,1H3.
What are the key properties of methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate?
methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate has a molecular weight of 628.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 145048411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).