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

C21H25NO2S — CID 10498428

IUPACN-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(CSCc1ccccc1)O2
InChIInChI=1S/C21H25NO2S/c1-14-15(2)20-18(16(3)19(14)22-13-23)10-21(4,24-20)12-25-11-17-8-6-5-7-9-17/h5-9,13H,10-12H2,1-4H3,(H,22,23)
InChIKeyFKAZWIDZZQMQDP-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.81
Rot. Bonds6

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

N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (PubChem CID 10498428) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
PubChem CID10498428
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC NameN-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide
SMILESCc1c(C)c2c(c(C)c1NC=O)CC(C)(CSCc1ccccc1)O2
InChIInChI=1S/C21H25NO2S/c1-14-15(2)20-18(16(3)19(14)22-13-23)10-21(4,24-20)12-25-11-17-8-6-5-7-9-17/h5-9,13H,10-12H2,1-4H3,(H,22,23)
InChIKeyFKAZWIDZZQMQDP-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The IUPAC name of N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide (CID 10498428) is N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide.
What is the SMILES notation for N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The canonical SMILES for N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is Cc1c(C)c2c(c(C)c1NC=O)CC(C)(CSCc1ccccc1)O2.
What is the InChIKey of N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
The InChIKey is FKAZWIDZZQMQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-14-15(2)20-18(16(3)19(14)22-13-23)10-21(4,24-20)12-25-11-17-8-6-5-7-9-17/h5-9,13H,10-12H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide?
N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide has a molecular weight of 355.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide is sourced from PubChem (CID 10498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).