4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile

C10H11ClN2OS — CID 117038458

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1ccc(Cl)s1
InChIInChI=1S/C10H11ClN2OS/c1-13(6-8(14)4-5-12)7-9-2-3-10(11)15-9/h2-3H,4,6-7H2,1H3
InChIKeyACXUNLHQRUICNM-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.32
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038458) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
PubChem CID117038458
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)Cc1ccc(Cl)s1
InChIInChI=1S/C10H11ClN2OS/c1-13(6-8(14)4-5-12)7-9-2-3-10(11)15-9/h2-3H,4,6-7H2,1H3
InChIKeyACXUNLHQRUICNM-UHFFFAOYSA-N
XLogP2.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63565774
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 78793300
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62053237
N-(4-aminophenyl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-methylacetamide
CID 61438374
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17427393
2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethanimidamide
CID 61442075
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopentylacetamide
CID 8849744
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4-dihydroxyphenyl)ethanone
CID 62053041
N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile (CID 117038458) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile is CN(CC(=O)CC#N)Cc1ccc(Cl)s1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile?
The InChIKey is ACXUNLHQRUICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c1-13(6-8(14)4-5-12)7-9-2-3-10(11)15-9/h2-3H,4,6-7H2,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile has a molecular weight of 242.73 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).