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

C14H13ClFNO2S — CID 654321

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccco1
InChIInChI=1S/C14H13ClFNO2S/c15-11-3-1-4-12(16)10(11)9-20-8-6-17-14(18)13-5-2-7-19-13/h1-5,7H,6,8-9H2,(H,17,18)
InChIKeyZXUSPMPOZADQTK-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.74
Rot. Bonds6

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

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide (PubChem CID 654321) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
PubChem CID654321
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccco1
InChIInChI=1S/C14H13ClFNO2S/c15-11-3-1-4-12(16)10(11)9-20-8-6-17-14(18)13-5-2-7-19-13/h1-5,7H,6,8-9H2,(H,17,18)
InChIKeyZXUSPMPOZADQTK-UHFFFAOYSA-N
XLogP3.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.74
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 N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide (CID 654321) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide is O=C(NCCSCc1c(F)cccc1Cl)c1ccco1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide?
The InChIKey is ZXUSPMPOZADQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c15-11-3-1-4-12(16)10(11)9-20-8-6-17-14(18)13-5-2-7-19-13/h1-5,7H,6,8-9H2,(H,17,18).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide has a molecular weight of 313.78 g/mol, XLogP of 3.74, 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]furan-2-carboxamide is sourced from PubChem (CID 654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).