N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide

C12H16ClNO2S — CID 114758141

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCC2(CCCl)CC2)c1
InChIInChI=1S/C12H16ClNO2S/c1-16-9-6-10(17-7-9)11(15)14-8-12(2-3-12)4-5-13/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeySTKCREFDEHGQGB-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.90
Rot. Bonds6

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide (PubChem CID 114758141) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide
PubChem CID114758141
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCC2(CCCl)CC2)c1
InChIInChI=1S/C12H16ClNO2S/c1-16-9-6-10(17-7-9)11(15)14-8-12(2-3-12)4-5-13/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeySTKCREFDEHGQGB-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-4-methoxythiophene-2-carboxamide
CID 119404435
N-[(4-hydroxyoxan-4-yl)methyl]-4-methoxythiophene-2-carboxamide
CID 79465870
N-(2-chloro-3-ethylpentyl)-4-methoxythiophene-2-carboxamide
CID 114168656
N-(5-chloropentyl)-4-methoxythiophene-2-carboxamide
CID 107321593
N-[1-(chloromethyl)cyclohexyl]-4-methoxythiophene-2-carboxamide
CID 113272992
N-[(4-chlorocyclohexyl)methyl]-4-methoxythiophene-2-carboxamide
CID 114147866
N-[[4-(chloromethyl)phenyl]methyl]-4-methoxythiophene-2-carboxamide
CID 107233415
4-methoxy-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 81122879
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,6-dimethoxybenzamide
CID 114758076
N-[1-(aminomethyl)cyclopentyl]-4-methoxythiophene-2-carboxamide
CID 81119763
N-(2-aminobutyl)-4-methoxythiophene-2-carboxamide
CID 81118589
N-(4-hydroxybutyl)-4-methoxythiophene-2-carboxamide
CID 106843518

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide (CID 114758141) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NCC2(CCCl)CC2)c1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is STKCREFDEHGQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-16-9-6-10(17-7-9)11(15)14-8-12(2-3-12)4-5-13/h6-7H,2-5,8H2,1H3,(H,14,15).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 273.78 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 114758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).