3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile

C16H15ClN2OS — CID 62981876

IUPAC3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile
SMILESCC(C(=O)c1ccc(Cl)s1)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H15ClN2OS/c1-11(16(20)14-6-7-15(17)21-14)19(2)10-13-5-3-4-12(8-13)9-18/h3-8,11H,10H2,1-2H3
InChIKeyMMRCIUCNSFUXED-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.98
Rot. Bonds5

About 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile

3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile (PubChem CID 62981876) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile
PubChem CID62981876
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile
SMILESCC(C(=O)c1ccc(Cl)s1)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H15ClN2OS/c1-11(16(20)14-6-7-15(17)21-14)19(2)10-13-5-3-4-12(8-13)9-18/h3-8,11H,10H2,1-2H3
InChIKeyMMRCIUCNSFUXED-UHFFFAOYSA-N
XLogP3.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
1-(5-chlorothiophen-2-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]propan-1-one
CID 79485799
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
2-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 62051390
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide
CID 63583351
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
1-(5-chlorothiophen-2-yl)-2-[methyl(pentan-3-yl)amino]propan-1-one
CID 43796847

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile (CID 62981876) is 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile is CC(C(=O)c1ccc(Cl)s1)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile?
The InChIKey is MMRCIUCNSFUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-11(16(20)14-6-7-15(17)21-14)19(2)10-13-5-3-4-12(8-13)9-18/h3-8,11H,10H2,1-2H3.
What are the key properties of 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile?
3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile has a molecular weight of 318.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62981876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).