2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile

C10H4Cl4N2S — CID 67828591

IUPAC2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile
SMILESCc1c(Cl)sc(-c2c(Cl)[nH]c(Cl)c2C#N)c1Cl
InChIInChI=1S/C10H4Cl4N2S/c1-3-6(11)7(17-10(3)14)5-4(2-15)8(12)16-9(5)13/h16H,1H3
InChIKeyJIBHPBLAMSUCHG-UHFFFAOYSA-N
MW326.04 g/mol
LogP5.54
Rot. Bonds1

About 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile

2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 67828591) has the molecular formula C10H4Cl4N2S and a molecular weight of 326.04 g/mol. Its IUPAC name is 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile
PubChem CID67828591
Molecular FormulaC10H4Cl4N2S
Molecular Weight326.04 g/mol
Exact Mass323.88
IUPAC Name2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile
SMILESCc1c(Cl)sc(-c2c(Cl)[nH]c(Cl)c2C#N)c1Cl
InChIInChI=1S/C10H4Cl4N2S/c1-3-6(11)7(17-10(3)14)5-4(2-15)8(12)16-9(5)13/h16H,1H3
InChIKeyJIBHPBLAMSUCHG-UHFFFAOYSA-N
XLogP5.54
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.04
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile (CID 67828591) is 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile is Cc1c(Cl)sc(-c2c(Cl)[nH]c(Cl)c2C#N)c1Cl.
What is the InChIKey of 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is JIBHPBLAMSUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl4N2S/c1-3-6(11)7(17-10(3)14)5-4(2-15)8(12)16-9(5)13/h16H,1H3.
What are the key properties of 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile?
2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 326.04 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(3,5-dichloro-4-methylthiophen-2-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 67828591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).