N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C32H29NO2S — CID 18472541

IUPACN-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CSCc4ccccc4)cc2)CCO3)cc1
InChIInChI=1S/C32H29NO2S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-35-31)32(34)33-30-14-9-25(10-15-30)22-36-21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34)
InChIKeyUIGYXWCWGKDANY-UHFFFAOYSA-N
MW491.66 g/mol
LogP7.90
Rot. Bonds7

About N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472541) has the molecular formula C32H29NO2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID18472541
Molecular FormulaC32H29NO2S
Molecular Weight491.66 g/mol
Exact Mass491.19
IUPAC NameN-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CSCc4ccccc4)cc2)CCO3)cc1
InChIInChI=1S/C32H29NO2S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-35-31)32(34)33-30-14-9-25(10-15-30)22-36-21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34)
InChIKeyUIGYXWCWGKDANY-UHFFFAOYSA-N
XLogP7.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472541) is N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CSCc4ccccc4)cc2)CCO3)cc1.
What is the InChIKey of N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is UIGYXWCWGKDANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO2S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-35-31)32(34)33-30-14-9-25(10-15-30)22-36-21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34).
What are the key properties of N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).