5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide

C24H26N2O3S — CID 90954332

IUPAC5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1ccc(Sc2ccccc2)cc1)c1c(O)[nH]c(CC2CCCCC2)c1O
InChIInChI=1S/C24H26N2O3S/c27-22-20(15-16-7-3-1-4-8-16)26-24(29)21(22)23(28)25-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h2,5-6,9-14,16,26-27,29H,1,3-4,7-8,15H2,(H,25,28)
InChIKeyUZILZOHLKMFBPB-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.95
Rot. Bonds6

About 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide

5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 90954332) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID90954332
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1ccc(Sc2ccccc2)cc1)c1c(O)[nH]c(CC2CCCCC2)c1O
InChIInChI=1S/C24H26N2O3S/c27-22-20(15-16-7-3-1-4-8-16)26-24(29)21(22)23(28)25-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h2,5-6,9-14,16,26-27,29H,1,3-4,7-8,15H2,(H,25,28)
InChIKeyUZILZOHLKMFBPB-UHFFFAOYSA-N
XLogP5.95
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide (CID 90954332) is 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide is O=C(Nc1ccc(Sc2ccccc2)cc1)c1c(O)[nH]c(CC2CCCCC2)c1O.
What is the InChIKey of 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is UZILZOHLKMFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c27-22-20(15-16-7-3-1-4-8-16)26-24(29)21(22)23(28)25-17-11-13-19(14-12-17)30-18-9-5-2-6-10-18/h2,5-6,9-14,16,26-27,29H,1,3-4,7-8,15H2,(H,25,28).
What are the key properties of 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2,4-dihydroxy-N-(4-phenylsulfanylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90954332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).