N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C15H16Cl2N2O3S — CID 90314560

IUPACN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C15H16Cl2N2O3S/c1-19-8-10(13(20)15(19)22)14(21)18-5-2-6-23-9-3-4-11(16)12(17)7-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,18,21)
InChIKeyHCLSSYWCNGSMFF-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.88
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90314560) has the molecular formula C15H16Cl2N2O3S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90314560
Molecular FormulaC15H16Cl2N2O3S
Molecular Weight375.28 g/mol
Exact Mass374.03
IUPAC NameN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C15H16Cl2N2O3S/c1-19-8-10(13(20)15(19)22)14(21)18-5-2-6-23-9-3-4-11(16)12(17)7-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,18,21)
InChIKeyHCLSSYWCNGSMFF-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90314560) is N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is HCLSSYWCNGSMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3S/c1-19-8-10(13(20)15(19)22)14(21)18-5-2-6-23-9-3-4-11(16)12(17)7-9/h3-4,7,20H,2,5-6,8H2,1H3,(H,18,21).
What are the key properties of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 375.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90314560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).