methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate

C9H9Cl2NO3S — CID 166414711

IUPACmethyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCl)c(Cl)s1
InChIInChI=1S/C9H9Cl2NO3S/c1-15-9(14)6-2-5(8(11)16-6)4-12-7(13)3-10/h2H,3-4H2,1H3,(H,12,13)
InChIKeyQVZKPZMNQOXETR-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.04
Rot. Bonds4

About methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate

methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate (PubChem CID 166414711) has the molecular formula C9H9Cl2NO3S and a molecular weight of 282.15 g/mol. Its IUPAC name is methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
PubChem CID166414711
Molecular FormulaC9H9Cl2NO3S
Molecular Weight282.15 g/mol
Exact Mass280.97
IUPAC Namemethyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCl)c(Cl)s1
InChIInChI=1S/C9H9Cl2NO3S/c1-15-9(14)6-2-5(8(11)16-6)4-12-7(13)3-10/h2H,3-4H2,1H3,(H,12,13)
InChIKeyQVZKPZMNQOXETR-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2,5-dichlorothiophen-3-yl)methyl]acetamide
CID 130671918
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058
N-[(2,5-dichlorothiophen-3-yl)methyl]-2-hydroxyacetamide
CID 130682625
methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate
CID 166431687
2-chloro-N-[(4-methoxy-2-methylphenyl)methyl]acetamide
CID 166403863
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
methyl 5-methyl-4-(sulfanylmethyl)thiophene-2-carboxylate
CID 165473233
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
methyl 4-chloro-5-(2-methylpropyl)thiophene-2-carboxylate
CID 97034573
methyl 4-chloro-5-[(1R)-1-hydroxypropyl]thiophene-2-carboxylate
CID 68599386
2-chloro-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]acetamide
CID 166405804
methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate
CID 16640241

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate (CID 166414711) is methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CNC(=O)CCl)c(Cl)s1.
What is the InChIKey of methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is QVZKPZMNQOXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3S/c1-15-9(14)6-2-5(8(11)16-6)4-12-7(13)3-10/h2H,3-4H2,1H3,(H,12,13).
What are the key properties of methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 282.15 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 166414711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).