5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide

C19H23ClFNO2S — CID 2811921

IUPAC5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFNO2S/c1-12-13(10-17(24-12)19(2,3)4)18(23)22-8-9-25-11-14-15(20)6-5-7-16(14)21/h5-7,10H,8-9,11H2,1-4H3,(H,22,23)
InChIKeyVIHLHTKPBSTOIK-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.34
Rot. Bonds6

About 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide

5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide (PubChem CID 2811921) has the molecular formula C19H23ClFNO2S and a molecular weight of 383.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
PubChem CID2811921
Molecular FormulaC19H23ClFNO2S
Molecular Weight383.92 g/mol
Exact Mass383.11
IUPAC Name5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFNO2S/c1-12-13(10-17(24-12)19(2,3)4)18(23)22-8-9-25-11-14-15(20)6-5-7-16(14)21/h5-7,10H,8-9,11H2,1-4H3,(H,22,23)
InChIKeyVIHLHTKPBSTOIK-UHFFFAOYSA-N
XLogP5.34
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.34
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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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 17396497
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 3899059
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 32964688
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126031261
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2177503

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide (CID 2811921) is 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide is Cc1oc(C(C)(C)C)cc1C(=O)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide?
The InChIKey is VIHLHTKPBSTOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO2S/c1-12-13(10-17(24-12)19(2,3)4)18(23)22-8-9-25-11-14-15(20)6-5-7-16(14)21/h5-7,10H,8-9,11H2,1-4H3,(H,22,23).
What are the key properties of 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide?
5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide has a molecular weight of 383.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 2811921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).