N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide

C14H13ClFNOS2 — CID 2804951

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1cccs1
InChIInChI=1S/C14H13ClFNOS2/c15-11-3-1-4-12(16)10(11)9-19-8-6-17-14(18)13-5-2-7-20-13/h1-5,7H,6,8-9H2,(H,17,18)
InChIKeyTWXORKQMPPBRQU-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.20
Rot. Bonds6

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide (PubChem CID 2804951) has the molecular formula C14H13ClFNOS2 and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
PubChem CID2804951
Molecular FormulaC14H13ClFNOS2
Molecular Weight329.85 g/mol
Exact Mass329.01
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1cccs1
InChIInChI=1S/C14H13ClFNOS2/c15-11-3-1-4-12(16)10(11)9-19-8-6-17-14(18)13-5-2-7-20-13/h1-5,7H,6,8-9H2,(H,17,18)
InChIKeyTWXORKQMPPBRQU-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide (CID 2804951) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide is O=C(NCCSCc1c(F)cccc1Cl)c1cccs1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The InChIKey is TWXORKQMPPBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS2/c15-11-3-1-4-12(16)10(11)9-19-8-6-17-14(18)13-5-2-7-20-13/h1-5,7H,6,8-9H2,(H,17,18).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide has a molecular weight of 329.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2804951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).