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

C10H10ClNOS — CID 103405315

IUPACN-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESC#CCCNC(=O)c1scc(C)c1Cl
InChIInChI=1S/C10H10ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h1,6H,4-5H2,2H3,(H,12,13)
InChIKeySNLJMLYCFWSCMP-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.46
Rot. Bonds3

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

N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103405315) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103405315
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC NameN-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide
SMILESC#CCCNC(=O)c1scc(C)c1Cl
InChIInChI=1S/C10H10ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h1,6H,4-5H2,2H3,(H,12,13)
InChIKeySNLJMLYCFWSCMP-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide (CID 103405315) is N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide is C#CCCNC(=O)c1scc(C)c1Cl.
What is the InChIKey of N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is SNLJMLYCFWSCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-3-4-5-12-10(13)9-8(11)7(2)6-14-9/h1,6H,4-5H2,2H3,(H,12,13).
What are the key properties of N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide?
N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 227.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103405315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).