methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate

C27H25N3O4S — CID 58365571

IUPACmethyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate
SMILESCOC(=O)c1cc(N2C(=O)c3n[nH]c(C(C)C)c3C2c2ccccc2OC)ccc1-c1ccsc1
InChIInChI=1S/C27H25N3O4S/c1-15(2)23-22-24(29-28-23)26(31)30(25(22)19-7-5-6-8-21(19)33-3)17-9-10-18(16-11-12-35-14-16)20(13-17)27(32)34-4/h5-15,25H,1-4H3,(H,28,29)
InChIKeyCBJFCYPAYLSOHC-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.81
Rot. Bonds6

About methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate

methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate (PubChem CID 58365571) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate
PubChem CID58365571
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate
SMILESCOC(=O)c1cc(N2C(=O)c3n[nH]c(C(C)C)c3C2c2ccccc2OC)ccc1-c1ccsc1
InChIInChI=1S/C27H25N3O4S/c1-15(2)23-22-24(29-28-23)26(31)30(25(22)19-7-5-6-8-21(19)33-3)17-9-10-18(16-11-12-35-14-16)20(13-17)27(32)34-4/h5-15,25H,1-4H3,(H,28,29)
InChIKeyCBJFCYPAYLSOHC-UHFFFAOYSA-N
XLogP5.81
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate?
The IUPAC name of methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate (CID 58365571) is methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate.
What is the SMILES notation for methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate?
The canonical SMILES for methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate is COC(=O)c1cc(N2C(=O)c3n[nH]c(C(C)C)c3C2c2ccccc2OC)ccc1-c1ccsc1.
What is the InChIKey of methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate?
The InChIKey is CBJFCYPAYLSOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15(2)23-22-24(29-28-23)26(31)30(25(22)19-7-5-6-8-21(19)33-3)17-9-10-18(16-11-12-35-14-16)20(13-17)27(32)34-4/h5-15,25H,1-4H3,(H,28,29).
What are the key properties of methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate?
methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzoate is sourced from PubChem (CID 58365571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).