3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol

C17H15NO3S — CID 54141175

IUPAC3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol
SMILESCOc1ccc(-c2c(O)[nH]c(O)c2Sc2ccccc2)cc1
InChIInChI=1S/C17H15NO3S/c1-21-12-9-7-11(8-10-12)14-15(17(20)18-16(14)19)22-13-5-3-2-4-6-13/h2-10,18-20H,1H3
InChIKeyOBFGNWXKROPKPY-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.25
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol

3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol (PubChem CID 54141175) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol
PubChem CID54141175
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol
SMILESCOc1ccc(-c2c(O)[nH]c(O)c2Sc2ccccc2)cc1
InChIInChI=1S/C17H15NO3S/c1-21-12-9-7-11(8-10-12)14-15(17(20)18-16(14)19)22-13-5-3-2-4-6-13/h2-10,18-20H,1H3
InChIKeyOBFGNWXKROPKPY-UHFFFAOYSA-N
XLogP4.25
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol (CID 54141175) is 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol is COc1ccc(-c2c(O)[nH]c(O)c2Sc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol?
The InChIKey is OBFGNWXKROPKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-21-12-9-7-11(8-10-12)14-15(17(20)18-16(14)19)22-13-5-3-2-4-6-13/h2-10,18-20H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol?
3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol has a molecular weight of 313.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-phenylsulfanyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54141175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).