N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide

C10H12ClNOS — CID 103403000

IUPACN-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESC=CCCNC(=O)c1scc(C)c1Cl
InChIInChI=1S/C10H12ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyGIZJYWXFHWUCKK-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.02
Rot. Bonds4

About N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide

N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103403000) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103403000
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC NameN-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESC=CCCNC(=O)c1scc(C)c1Cl
InChIInChI=1S/C10H12ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyGIZJYWXFHWUCKK-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide (CID 103403000) is N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide is C=CCCNC(=O)c1scc(C)c1Cl.
What is the InChIKey of N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is GIZJYWXFHWUCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h3,6H,1,4-5H2,2H3,(H,12,13).
What are the key properties of N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide?
N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 229.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103403000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).