3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C15H16ClNOS2 — CID 4988112

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSCc1ccccc1Cl)NCc1cccs1
InChIInChI=1S/C15H16ClNOS2/c16-14-6-2-1-4-12(14)11-19-9-7-15(18)17-10-13-5-3-8-20-13/h1-6,8H,7,9-11H2,(H,17,18)
InChIKeyKOVRLQPUFINSJR-UHFFFAOYSA-N
MW325.89 g/mol
LogP4.34
Rot. Bonds7

About 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 4988112) has the molecular formula C15H16ClNOS2 and a molecular weight of 325.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID4988112
Molecular FormulaC15H16ClNOS2
Molecular Weight325.89 g/mol
Exact Mass325.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSCc1ccccc1Cl)NCc1cccs1
InChIInChI=1S/C15H16ClNOS2/c16-14-6-2-1-4-12(14)11-19-9-7-15(18)17-10-13-5-3-8-20-13/h1-6,8H,7,9-11H2,(H,17,18)
InChIKeyKOVRLQPUFINSJR-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 4988112) is 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCSCc1ccccc1Cl)NCc1cccs1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is KOVRLQPUFINSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS2/c16-14-6-2-1-4-12(14)11-19-9-7-15(18)17-10-13-5-3-8-20-13/h1-6,8H,7,9-11H2,(H,17,18).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 325.89 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 4988112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).