4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide

C24H25N3O4S — CID 173192177

IUPAC4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)N2CC(=O)C3C2CCN3C(=O)CCSCc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4S/c25-23(30)17-6-8-18(9-7-17)24(31)27-14-20(28)22-19(27)10-12-26(22)21(29)11-13-32-15-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2,(H2,25,30)
InChIKeyAVYQVLUOJZQNKO-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.10
Rot. Bonds7

About 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide

4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide (PubChem CID 173192177) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide.

Molecular Properties

Compound Name4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide
PubChem CID173192177
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide
SMILESNC(=O)c1ccc(C(=O)N2CC(=O)C3C2CCN3C(=O)CCSCc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4S/c25-23(30)17-6-8-18(9-7-17)24(31)27-14-20(28)22-19(27)10-12-26(22)21(29)11-13-32-15-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2,(H2,25,30)
InChIKeyAVYQVLUOJZQNKO-UHFFFAOYSA-N
XLogP2.10
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
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 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide?
The IUPAC name of 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide (CID 173192177) is 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide.
What is the SMILES notation for 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide?
The canonical SMILES for 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide is NC(=O)c1ccc(C(=O)N2CC(=O)C3C2CCN3C(=O)CCSCc2ccccc2)cc1.
What is the InChIKey of 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide?
The InChIKey is AVYQVLUOJZQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c25-23(30)17-6-8-18(9-7-17)24(31)27-14-20(28)22-19(27)10-12-26(22)21(29)11-13-32-15-16-4-2-1-3-5-16/h1-9,19,22H,10-15H2,(H2,25,30).
What are the key properties of 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide?
4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide has a molecular weight of 451.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-benzylsulfanylpropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carbonyl]benzamide is sourced from PubChem (CID 173192177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).