N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide

C10H12ClNO2S — CID 81429900

IUPACN-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NC/C=C/CCl)c1
InChIInChI=1S/C10H12ClNO2S/c1-14-8-6-9(15-7-8)10(13)12-5-3-2-4-11/h2-3,6-7H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyYMPKDLXUTIXZKR-NSCUHMNNSA-N
MW245.73 g/mol
LogP2.28
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide

N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide (PubChem CID 81429900) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide
PubChem CID81429900
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NC/C=C/CCl)c1
InChIInChI=1S/C10H12ClNO2S/c1-14-8-6-9(15-7-8)10(13)12-5-3-2-4-11/h2-3,6-7H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyYMPKDLXUTIXZKR-NSCUHMNNSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-4-methoxythiophene-2-carboxamide
CID 107233415
N-(5-chloropentyl)-4-methoxythiophene-2-carboxamide
CID 107321593
4-methoxy-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 81122879
N-(2-hydroxypropyl)-4-methoxythiophene-2-carboxamide
CID 81121281
N-(3-chlorobutyl)-4-methoxythiophene-2-carboxamide
CID 114301701
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxythiophene-2-carboxamide
CID 114758141
N-(4-hydroxybutyl)-4-methoxythiophene-2-carboxamide
CID 106843518
N-[(4-chlorocyclohexyl)methyl]-4-methoxythiophene-2-carboxamide
CID 114147866
2-chloro-1-(4-methoxythiophen-2-yl)ethanone
CID 81140445
N-[[3-(hydroxymethyl)phenyl]methyl]-4-methoxythiophene-2-carboxamide
CID 79465874
N-(2-chloro-3-ethylpentyl)-4-methoxythiophene-2-carboxamide
CID 114168656
N-(2-aminobutyl)-4-methoxythiophene-2-carboxamide
CID 81118589

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide (CID 81429900) is N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NC/C=C/CCl)c1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is YMPKDLXUTIXZKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-14-8-6-9(15-7-8)10(13)12-5-3-2-4-11/h2-3,6-7H,4-5H2,1H3,(H,12,13)/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 245.73 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81429900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).