N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide

C28H28N4O3S — CID 58365279

IUPACN-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-17(2)25-24-26(31-30-25)28(34)32(21-10-8-19(9-11-21)20-12-15-36-16-20)27(24)22-6-4-5-7-23(22)35-14-13-29-18(3)33/h4-12,15-17,27H,13-14H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyMUGSMTPEWDAYCM-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.53
Rot. Bonds8

About N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide

N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide (PubChem CID 58365279) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide
PubChem CID58365279
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC NameN-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-17(2)25-24-26(31-30-25)28(34)32(21-10-8-19(9-11-21)20-12-15-36-16-20)27(24)22-6-4-5-7-23(22)35-14-13-29-18(3)33/h4-12,15-17,27H,13-14H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyMUGSMTPEWDAYCM-UHFFFAOYSA-N
XLogP5.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide (CID 58365279) is N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide is CC(=O)NCCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide?
The InChIKey is MUGSMTPEWDAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-17(2)25-24-26(31-30-25)28(34)32(21-10-8-19(9-11-21)20-12-15-36-16-20)27(24)22-6-4-5-7-23(22)35-14-13-29-18(3)33/h4-12,15-17,27H,13-14H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide?
N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 58365279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).