[3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate

C49H46Cl2N10O12S2 — CID 130423013

About [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate

[3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate (PubChem CID 130423013) has the molecular formula C49H46Cl2N10O12S2 and a molecular weight of 1102.00 g/mol. Its IUPAC name is [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate.

Molecular Properties

• Compound Name: [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate
• PubChem CID: 130423013
• Molecular Formula: C49H46Cl2N10O12S2
• Molecular Weight: 1102.00 g/mol
• Exact Mass: 1100.21
• IUPAC Name: [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate
• SMILES: C=Cc1cn(CC(=O)C(=O)OCOC(=O)C(=O)Cn2ccc(-c3cc(NCc4ccc(Cl)s4)n(C(=O)c4ccno4)n3)c(N3CCOCC3)c2=O)c(=O)cc1-c1cc(N(C)Cc2ccc(Cl)s2)n(C(=O)C(C)(C)C)n1
• InChI: InChI=1S/C49H46Cl2N10O12S2/c1-6-28-23-59(42(64)19-32(28)34-21-41(61(55-34)48(69)49(2,3)4)56(5)24-30-8-10-39(51)75-30)26-36(63)47(68)72-27-71-46(67)35(62)25-58-14-12-31(43(45(58)66)57-15-17-70-18-16-57)33-20-40(52-22-29-7-9-38(50)74-29)60(54-33)44(65)37-11-13-53-73-37/h6-14,19-21,23,52H,1,15-18,22,24-27H2,2-5H3
• InChIKey: WSPXDHBPJSRYGX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 254.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate?

The IUPAC name of [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate (CID 130423013) is [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate.

What is the SMILES notation for [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate?

The canonical SMILES for [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate is C=Cc1cn(CC(=O)C(=O)OCOC(=O)C(=O)Cn2ccc(-c3cc(NCc4ccc(Cl)s4)n(C(=O)c4ccno4)n3)c(N3CCOCC3)c2=O)c(=O)cc1-c1cc(N(C)Cc2ccc(Cl)s2)n(C(=O)C(C)(C)C)n1.

What is the InChIKey of [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate?

The InChIKey is WSPXDHBPJSRYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Cl2N10O12S2/c1-6-28-23-59(42(64)19-32(28)34-21-41(61(55-34)48(69)49(2,3)4)56(5)24-30-8-10-39(51)75-30)26-36(63)47(68)72-27-71-46(67)35(62)25-58-14-12-31(43(45(58)66)57-15-17-70-18-16-57)33-20-40(52-22-29-7-9-38(50)74-29)60(54-33)44(65)37-11-13-53-73-37/h6-14,19-21,23,52H,1,15-18,22,24-27H2,2-5H3.

What are the key properties of [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate?

[3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate has a molecular weight of 1102.00 g/mol, XLogP of 6.14, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-ethenyl-2-oxo-1-pyridinyl]-2-oxopropanoyl]oxymethyl 3-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-5-carbonyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 130423013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).