3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

C23H25Cl2N3O2S — CID 69363621

IUPAC3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCSc1cc(Cl)c(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)c(Cl)c1
InChIInChI=1S/C23H25Cl2N3O2S/c1-31-18-8-19(24)22(20(25)9-18)23(30)28-12-15-10-27(11-16(15)13-28)17-4-2-3-14(7-17)5-6-21(26)29/h2-4,7-9,15-16H,5-6,10-13H2,1H3,(H2,26,29)
InChIKeyNIPVUTDWNPLJFU-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.34
Rot. Bonds6

About 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (PubChem CID 69363621) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
PubChem CID69363621
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCSc1cc(Cl)c(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)c(Cl)c1
InChIInChI=1S/C23H25Cl2N3O2S/c1-31-18-8-19(24)22(20(25)9-18)23(30)28-12-15-10-27(11-16(15)13-28)17-4-2-3-14(7-17)5-6-21(26)29/h2-4,7-9,15-16H,5-6,10-13H2,1H3,(H2,26,29)
InChIKeyNIPVUTDWNPLJFU-UHFFFAOYSA-N
XLogP4.34
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide with MolForge

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Related Compounds

3-[3-[5-(2,6-dimethyl-4-pyridin-4-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363819
3-[3-[5-[4-(methylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69366093
3-[3-[5-[6-chloro-2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 87799384
3-[3-[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69362988
3-[3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363303
3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69149921
2-acetamido-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]acetamide
CID 21076153
N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2,4-difluorobenzamide
CID 69364900
3-chloro-N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-4-fluorobenzamide
CID 69365082
N-[3-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-3-piperidin-1-ylpropanamide
CID 69365262
N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide
CID 69365988
3-(3-bromophenyl)propanamide;ethane
CID 91218964

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The IUPAC name of 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (CID 69363621) is 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is CSc1cc(Cl)c(C(=O)N2CC3CN(c4cccc(CCC(N)=O)c4)CC3C2)c(Cl)c1.
What is the InChIKey of 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The InChIKey is NIPVUTDWNPLJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c1-31-18-8-19(24)22(20(25)9-18)23(30)28-12-15-10-27(11-16(15)13-28)17-4-2-3-14(7-17)5-6-21(26)29/h2-4,7-9,15-16H,5-6,10-13H2,1H3,(H2,26,29).
What are the key properties of 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide has a molecular weight of 478.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2,6-dichloro-4-methylsulfanylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is sourced from PubChem (CID 69363621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).