5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile

C14H13ClN2OS — CID 111696128

IUPAC5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-13-4-2-1-3-12(13)14(18)8-17-7-11-5-10(6-16)9-19-11/h1-5,9,14,17-18H,7-8H2
InChIKeyJWIFLJILLYRRTM-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.10
Rot. Bonds5

About 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile

5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile (PubChem CID 111696128) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile
PubChem CID111696128
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C14H13ClN2OS/c15-13-4-2-1-3-12(13)14(18)8-17-7-11-5-10(6-16)9-19-11/h1-5,9,14,17-18H,7-8H2
InChIKeyJWIFLJILLYRRTM-UHFFFAOYSA-N
XLogP3.10
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
1-(2-chlorophenyl)-2-(hydroxyamino)ethanol
CID 82111679
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
1-(2-chlorophenyl)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)ethanol
CID 61207419
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(4-cyanophenyl)methyl]urea
CID 111450482

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile (CID 111696128) is 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC(O)c2ccccc2Cl)c1.
What is the InChIKey of 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile?
The InChIKey is JWIFLJILLYRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-13-4-2-1-3-12(13)14(18)8-17-7-11-5-10(6-16)9-19-11/h1-5,9,14,17-18H,7-8H2.
What are the key properties of 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile?
5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile has a molecular weight of 292.79 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 111696128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).