N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine

C26H32N2O3S — CID 142861051

IUPACN-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine
SMILESCC/C=N/c1ccccc1C.Cc1cc(OCc2ccccc2C)c(C(=O)NCCO)s1
InChIInChI=1S/C16H19NO3S.C10H13N/c1-11-5-3-4-6-13(11)10-20-14-9-12(2)21-15(14)16(19)17-7-8-18;1-3-8-11-10-7-5-4-6-9(10)2/h3-6,9,18H,7-8,10H2,1-2H3,(H,17,19);4-8H,3H2,1-2H3/b;11-8+
InChIKeyUVNCVYMJASAFPS-IBMQDACXSA-N
MW452.62 g/mol
LogP5.77
Rot. Bonds8

About N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine

N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine (PubChem CID 142861051) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine
PubChem CID142861051
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC NameN-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine
SMILESCC/C=N/c1ccccc1C.Cc1cc(OCc2ccccc2C)c(C(=O)NCCO)s1
InChIInChI=1S/C16H19NO3S.C10H13N/c1-11-5-3-4-6-13(11)10-20-14-9-12(2)21-15(14)16(19)17-7-8-18;1-3-8-11-10-7-5-4-6-9(10)2/h3-6,9,18H,7-8,10H2,1-2H3,(H,17,19);4-8H,3H2,1-2H3/b;11-8+
InChIKeyUVNCVYMJASAFPS-IBMQDACXSA-N
XLogP5.77
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine?
The IUPAC name of N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine (CID 142861051) is N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine.
What is the SMILES notation for N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine?
The canonical SMILES for N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine is CC/C=N/c1ccccc1C.Cc1cc(OCc2ccccc2C)c(C(=O)NCCO)s1.
What is the InChIKey of N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine?
The InChIKey is UVNCVYMJASAFPS-IBMQDACXSA-N. The full InChI is InChI=1S/C16H19NO3S.C10H13N/c1-11-5-3-4-6-13(11)10-20-14-9-12(2)21-15(14)16(19)17-7-8-18;1-3-8-11-10-7-5-4-6-9(10)2/h3-6,9,18H,7-8,10H2,1-2H3,(H,17,19);4-8H,3H2,1-2H3/b;11-8+.
What are the key properties of N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine?
N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine has a molecular weight of 452.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-5-methyl-3-[(2-methylphenyl)methoxy]thiophene-2-carboxamide;N-(2-methylphenyl)propan-1-imine is sourced from PubChem (CID 142861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).