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

C26H24N4O3S — CID 58365446

IUPAC5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(C(N)=O)c1
InChIInChI=1S/C26H24N4O3S/c1-14(2)22-21-23(29-28-22)26(32)30(24(21)18-6-4-5-7-20(18)33-3)16-8-9-17(15-10-11-34-13-15)19(12-16)25(27)31/h4-14,24H,1-3H3,(H2,27,31)(H,28,29)
InChIKeyKNSMRLFZPWFOIS-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.12
Rot. Bonds6

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

5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide (PubChem CID 58365446) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide
PubChem CID58365446
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(C(N)=O)c1
InChIInChI=1S/C26H24N4O3S/c1-14(2)22-21-23(29-28-22)26(32)30(24(21)18-6-4-5-7-20(18)33-3)16-8-9-17(15-10-11-34-13-15)19(12-16)25(27)31/h4-14,24H,1-3H3,(H2,27,31)(H,28,29)
InChIKeyKNSMRLFZPWFOIS-UHFFFAOYSA-N
XLogP5.12
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide?
The IUPAC name of 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide (CID 58365446) is 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide?
The canonical SMILES for 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide is COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(C(N)=O)c1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide?
The InChIKey is KNSMRLFZPWFOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-14(2)22-21-23(29-28-22)26(32)30(24(21)18-6-4-5-7-20(18)33-3)16-8-9-17(15-10-11-34-13-15)19(12-16)25(27)31/h4-14,24H,1-3H3,(H2,27,31)(H,28,29).
What are the key properties of 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide?
5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-thiophen-3-ylbenzamide is sourced from PubChem (CID 58365446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).