N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide

C16H16ClNOS2 — CID 6451020

IUPACN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide
SMILESC/C=C/CSc1cc(NC(=O)c2ccsc2C)ccc1Cl
InChIInChI=1S/C16H16ClNOS2/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyWPFRGTZJHKGPPT-ONEGZZNKSA-N
MW337.90 g/mol
LogP5.63
Rot. Bonds5

About N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide

N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide (PubChem CID 6451020) has the molecular formula C16H16ClNOS2 and a molecular weight of 337.90 g/mol. Its IUPAC name is N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide
PubChem CID6451020
Molecular FormulaC16H16ClNOS2
Molecular Weight337.90 g/mol
Exact Mass337.04
IUPAC NameN-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide
SMILESC/C=C/CSc1cc(NC(=O)c2ccsc2C)ccc1Cl
InChIInChI=1S/C16H16ClNOS2/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyWPFRGTZJHKGPPT-ONEGZZNKSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide?
The IUPAC name of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide (CID 6451020) is N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide?
The canonical SMILES for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide is C/C=C/CSc1cc(NC(=O)c2ccsc2C)ccc1Cl.
What is the InChIKey of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide?
The InChIKey is WPFRGTZJHKGPPT-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16ClNOS2/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide?
N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide has a molecular weight of 337.90 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide is sourced from PubChem (CID 6451020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).