N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide

C40H37NO4S — CID 11017615

IUPACN,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(-c2ccc(OCc3ccccc3)cc2)sc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12
InChIInChI=1S/C40H37NO4S/c1-3-41(4-2)40(42)38-37-35(45-28-31-18-12-7-13-19-31)24-34(44-27-30-16-10-6-11-17-30)25-36(37)46-39(38)32-20-22-33(23-21-32)43-26-29-14-8-5-9-15-29/h5-25H,3-4,26-28H2,1-2H3
InChIKeyXBNSFZWYJVBEKL-UHFFFAOYSA-N
MW627.81 g/mol
LogP9.79
Rot. Bonds13

About N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide

N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide (PubChem CID 11017615) has the molecular formula C40H37NO4S and a molecular weight of 627.81 g/mol. Its IUPAC name is N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide
PubChem CID11017615
Molecular FormulaC40H37NO4S
Molecular Weight627.81 g/mol
Exact Mass627.24
IUPAC NameN,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(-c2ccc(OCc3ccccc3)cc2)sc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12
InChIInChI=1S/C40H37NO4S/c1-3-41(4-2)40(42)38-37-35(45-28-31-18-12-7-13-19-31)24-34(44-27-30-16-10-6-11-17-30)25-36(37)46-39(38)32-20-22-33(23-21-32)43-26-29-14-8-5-9-15-29/h5-25H,3-4,26-28H2,1-2H3
InChIKeyXBNSFZWYJVBEKL-UHFFFAOYSA-N
XLogP9.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
N-ethyl-N-(2-methylprop-2-enyl)-4-phenylmethoxybenzamide
CID 55370161
2-bromo-N,N-diethyl-5-phenylmethoxybenzamide
CID 156880220
N,N-diethyl-2-formyl-4-phenylmethoxybenzamide
CID 82544299
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(4-phenylmethoxyphenyl)thiophene
CID 139067170
1-ethyl-1-(4-phenylmethoxyphenyl)urea
CID 67835509
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide (CID 11017615) is N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide is CCN(CC)C(=O)c1c(-c2ccc(OCc3ccccc3)cc2)sc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12.
What is the InChIKey of N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is XBNSFZWYJVBEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4S/c1-3-41(4-2)40(42)38-37-35(45-28-31-18-12-7-13-19-31)24-34(44-27-30-16-10-6-11-17-30)25-36(37)46-39(38)32-20-22-33(23-21-32)43-26-29-14-8-5-9-15-29/h5-25H,3-4,26-28H2,1-2H3.
What are the key properties of N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide?
N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 9.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11017615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).