3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide

C9H9Cl2NOS — CID 81429084

IUPAC3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
SMILESO=C(NC/C=C/CCl)c1sccc1Cl
InChIInChI=1S/C9H9Cl2NOS/c10-4-1-2-5-12-9(13)8-7(11)3-6-14-8/h1-3,6H,4-5H2,(H,12,13)/b2-1+
InChIKeyVIBAXVUCFOERCY-OWOJBTEDSA-N
MW250.15 g/mol
LogP2.93
Rot. Bonds4

About 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide

3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide (PubChem CID 81429084) has the molecular formula C9H9Cl2NOS and a molecular weight of 250.15 g/mol. Its IUPAC name is 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
PubChem CID81429084
Molecular FormulaC9H9Cl2NOS
Molecular Weight250.15 g/mol
Exact Mass248.98
IUPAC Name3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide
SMILESO=C(NC/C=C/CCl)c1sccc1Cl
InChIInChI=1S/C9H9Cl2NOS/c10-4-1-2-5-12-9(13)8-7(11)3-6-14-8/h1-3,6H,4-5H2,(H,12,13)/b2-1+
InChIKeyVIBAXVUCFOERCY-OWOJBTEDSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-chloro-N-[(E)-4-chlorobut-2-enyl]benzamide
CID 81429750
N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
CID 80641343
N-(3-amino-3-sulfanylidenepropyl)-3-chlorothiophene-2-carboxamide
CID 80644124
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
CID 106254396
3-chloro-N-[3-(2-chloroethoxy)propyl]thiophene-2-carboxamide
CID 106307128
N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
CID 81430199
5-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645328
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 80645417
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030
3-chloro-N-(1H-imidazol-5-ylmethyl)thiophene-2-carboxamide
CID 80641974
3-chloro-N-[(E)-4-chlorobut-2-enyl]-2-fluorobenzamide
CID 81429885
3-chloro-N-(2-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 80642213

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide (CID 81429084) is 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide is O=C(NC/C=C/CCl)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide?
The InChIKey is VIBAXVUCFOERCY-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H9Cl2NOS/c10-4-1-2-5-12-9(13)8-7(11)3-6-14-8/h1-3,6H,4-5H2,(H,12,13)/b2-1+.
What are the key properties of 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide?
3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide has a molecular weight of 250.15 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-4-chlorobut-2-enyl]thiophene-2-carboxamide is sourced from PubChem (CID 81429084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).