3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile

C16H14N4O2S2 — CID 67084318

IUPAC3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C16H14N4O2S2/c1-18-10-12-8-15(13-4-2-6-19-14(13)9-17)20(11-12)24(21,22)16-5-3-7-23-16/h2-8,11,18H,10H2,1H3
InChIKeyMVCUMQSHJNSIKI-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.44
Rot. Bonds5

About 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile

3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile (PubChem CID 67084318) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
PubChem CID67084318
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C16H14N4O2S2/c1-18-10-12-8-15(13-4-2-6-19-14(13)9-17)20(11-12)24(21,22)16-5-3-7-23-16/h2-8,11,18H,10H2,1H3
InChIKeyMVCUMQSHJNSIKI-UHFFFAOYSA-N
XLogP2.44
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile (CID 67084318) is 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile is CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccs2)c1.
What is the InChIKey of 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The InChIKey is MVCUMQSHJNSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-18-10-12-8-15(13-4-2-6-19-14(13)9-17)20(11-12)24(21,22)16-5-3-7-23-16/h2-8,11,18H,10H2,1H3.
What are the key properties of 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 67084318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).