3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide

C12H17Cl2NOS — CID 106254396

IUPAC3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1sccc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-3-12(4-2,7-13)8-15-11(16)10-9(14)5-6-17-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyDSEDWCXOYBARGM-UHFFFAOYSA-N
MW294.25 g/mol
LogP4.18
Rot. Bonds6

About 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide

3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide (PubChem CID 106254396) has the molecular formula C12H17Cl2NOS and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
PubChem CID106254396
Molecular FormulaC12H17Cl2NOS
Molecular Weight294.25 g/mol
Exact Mass293.04
IUPAC Name3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1sccc1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-3-12(4-2,7-13)8-15-11(16)10-9(14)5-6-17-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyDSEDWCXOYBARGM-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
CID 106253944
3-chloro-N-(2-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 80642213
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 106244209
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561
5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]furan-2-carboxamide
CID 106253138
3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
CID 81429084
4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]-2-hydroxybenzamide
CID 106253885
3-chloro-N-(3-cyanopentan-3-yl)thiophene-2-carboxamide
CID 80644116
2-bromo-5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzamide
CID 106254174
N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
CID 80641343

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide (CID 106254396) is 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide is CCC(CC)(CCl)CNC(=O)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide?
The InChIKey is DSEDWCXOYBARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NOS/c1-3-12(4-2,7-13)8-15-11(16)10-9(14)5-6-17-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide?
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide has a molecular weight of 294.25 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 106254396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).