4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H16ClN3OS — CID 111469603

IUPAC4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC(O)c2ccc(Cl)s2)cc(C#N)n1C
InChIInChI=1S/C14H16ClN3OS/c1-9-10(5-11(6-16)18(9)2)7-17-8-12(19)13-3-4-14(15)20-13/h3-5,12,17,19H,7-8H2,1-2H3
InChIKeyNXGIZAGILMYMHI-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.74
Rot. Bonds5

About 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 111469603) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID111469603
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCC(O)c2ccc(Cl)s2)cc(C#N)n1C
InChIInChI=1S/C14H16ClN3OS/c1-9-10(5-11(6-16)18(9)2)7-17-8-12(19)13-3-4-14(15)20-13/h3-5,12,17,19H,7-8H2,1-2H3
InChIKeyNXGIZAGILMYMHI-UHFFFAOYSA-N
XLogP2.74
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 111469603) is 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNCC(O)c2ccc(Cl)s2)cc(C#N)n1C.
What is the InChIKey of 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is NXGIZAGILMYMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9-10(5-11(6-16)18(9)2)7-17-8-12(19)13-3-4-14(15)20-13/h3-5,12,17,19H,7-8H2,1-2H3.
What are the key properties of 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 309.82 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 111469603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).