3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde

C17H14N2OS — CID 167245503

IUPAC3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccc2)c(NSc2ccccc2)c1
InChIInChI=1S/C17H14N2OS/c20-13-14-8-9-17(19-10-4-5-11-19)16(12-14)18-21-15-6-2-1-3-7-15/h1-13,18H
InChIKeyQWRNRCQBSZYWOM-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.41
Rot. Bonds5

About 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde

3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde (PubChem CID 167245503) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde
PubChem CID167245503
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccc2)c(NSc2ccccc2)c1
InChIInChI=1S/C17H14N2OS/c20-13-14-8-9-17(19-10-4-5-11-19)16(12-14)18-21-15-6-2-1-3-7-15/h1-13,18H
InChIKeyQWRNRCQBSZYWOM-UHFFFAOYSA-N
XLogP4.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde?
The IUPAC name of 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde (CID 167245503) is 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde.
What is the SMILES notation for 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde?
The canonical SMILES for 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde is O=Cc1ccc(-n2cccc2)c(NSc2ccccc2)c1.
What is the InChIKey of 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde?
The InChIKey is QWRNRCQBSZYWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-13-14-8-9-17(19-10-4-5-11-19)16(12-14)18-21-15-6-2-1-3-7-15/h1-13,18H.
What are the key properties of 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde?
3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde has a molecular weight of 294.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylamino)-4-pyrrol-1-ylbenzaldehyde is sourced from PubChem (CID 167245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).