1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole

C19H15NOS2 — CID 86204778

IUPAC1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C19H15NOS2/c1-21-15-8-6-14(7-9-15)20-16(18-4-2-12-22-18)10-11-17(20)19-5-3-13-23-19/h2-13H,1H3
InChIKeyLPHDDVSCYAMUDU-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.94
Rot. Bonds4

About 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole

1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole (PubChem CID 86204778) has the molecular formula C19H15NOS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole
PubChem CID86204778
Molecular FormulaC19H15NOS2
Molecular Weight337.47 g/mol
Exact Mass337.06
IUPAC Name1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1
InChIInChI=1S/C19H15NOS2/c1-21-15-8-6-14(7-9-15)20-16(18-4-2-12-22-18)10-11-17(20)19-5-3-13-23-19/h2-13H,1H3
InChIKeyLPHDDVSCYAMUDU-UHFFFAOYSA-N
XLogP5.94
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole (CID 86204778) is 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole is COc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
The InChIKey is LPHDDVSCYAMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS2/c1-21-15-8-6-14(7-9-15)20-16(18-4-2-12-22-18)10-11-17(20)19-5-3-13-23-19/h2-13H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole?
1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole has a molecular weight of 337.47 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 86204778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).