N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide

C20H22FNO2S — CID 57322033

IUPACN-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(C(S)c1ccc(F)cc1)O2
InChIInChI=1S/C20H22FNO2S/c1-11-12(2)18-16(13(3)17(11)22-10-23)9-20(4,24-18)19(25)14-5-7-15(21)8-6-14/h5-8,10,19,25H,9H2,1-4H3,(H,22,23)
InChIKeyHTILTZRFCWXQMI-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.68
Rot. Bonds4

About N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide

N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (PubChem CID 57322033) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
PubChem CID57322033
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC NameN-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(C(S)c1ccc(F)cc1)O2
InChIInChI=1S/C20H22FNO2S/c1-11-12(2)18-16(13(3)17(11)22-10-23)9-20(4,24-18)19(25)14-5-7-15(21)8-6-14/h5-8,10,19,25H,9H2,1-4H3,(H,22,23)
InChIKeyHTILTZRFCWXQMI-UHFFFAOYSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The IUPAC name of N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (CID 57322033) is N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is Cc1c(C)c2c(c(C)c1NC=O)CC(C)(C(S)c1ccc(F)cc1)O2.
What is the InChIKey of N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The InChIKey is HTILTZRFCWXQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-11-12(2)18-16(13(3)17(11)22-10-23)9-20(4,24-18)19(25)14-5-7-15(21)8-6-14/h5-8,10,19,25H,9H2,1-4H3,(H,22,23).
What are the key properties of N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide has a molecular weight of 359.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)-sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is sourced from PubChem (CID 57322033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).