4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide

C22H22N2O2S — CID 15392127

IUPAC4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide
SMILESNC(=O)C1(c2cccc(Sc3ccc(-n4cccc4)cc3)c2)CCOCC1
InChIInChI=1S/C22H22N2O2S/c23-21(25)22(10-14-26-15-11-22)17-4-3-5-20(16-17)27-19-8-6-18(7-9-19)24-12-1-2-13-24/h1-9,12-13,16H,10-11,14-15H2,(H2,23,25)
InChIKeyWWEUNQGTOVRLOQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.16
Rot. Bonds5

About 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide

4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide (PubChem CID 15392127) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide
PubChem CID15392127
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide
SMILESNC(=O)C1(c2cccc(Sc3ccc(-n4cccc4)cc3)c2)CCOCC1
InChIInChI=1S/C22H22N2O2S/c23-21(25)22(10-14-26-15-11-22)17-4-3-5-20(16-17)27-19-8-6-18(7-9-19)24-12-1-2-13-24/h1-9,12-13,16H,10-11,14-15H2,(H2,23,25)
InChIKeyWWEUNQGTOVRLOQ-UHFFFAOYSA-N
XLogP4.16
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide (CID 15392127) is 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide is NC(=O)C1(c2cccc(Sc3ccc(-n4cccc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is WWEUNQGTOVRLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c23-21(25)22(10-14-26-15-11-22)17-4-3-5-20(16-17)27-19-8-6-18(7-9-19)24-12-1-2-13-24/h1-9,12-13,16H,10-11,14-15H2,(H2,23,25).
What are the key properties of 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide?
4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyrrol-1-ylphenyl)sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 15392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).