N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide

C22H25NO4S — CID 11825513

IUPACN,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)cc(OC)c12
InChIInChI=1S/C22H25NO4S/c1-6-23(7-2)22(24)20-19-17(27-5)12-16(26-4)13-18(19)28-21(20)14-8-10-15(25-3)11-9-14/h8-13H,6-7H2,1-5H3
InChIKeySCDNYIIBBUMDMW-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.08
Rot. Bonds7

About N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide

N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide (PubChem CID 11825513) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide
PubChem CID11825513
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)cc(OC)c12
InChIInChI=1S/C22H25NO4S/c1-6-23(7-2)22(24)20-19-17(27-5)12-16(26-4)13-18(19)28-21(20)14-8-10-15(25-3)11-9-14/h8-13H,6-7H2,1-5H3
InChIKeySCDNYIIBBUMDMW-UHFFFAOYSA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4,6-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-1-benzothiophene-3-carboxamide
CID 11017615
(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 18318589
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
N-benzyl-N-ethyl-2,4,6-trimethoxybenzamide
CID 110764638
2-butyl-N,N-diethyl-4,6-dimethoxybenzamide
CID 86164475
N,N-diethyl-3,5-dimethoxy-2-methylbenzamide
CID 12637452
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
N-ethyl-N-(2-hydroxyethyl)-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 78798322
[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
CID 22753274
2-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78855524

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide (CID 11825513) is N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide is CCN(CC)C(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)cc(OC)c12.
What is the InChIKey of N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is SCDNYIIBBUMDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-6-23(7-2)22(24)20-19-17(27-5)12-16(26-4)13-18(19)28-21(20)14-8-10-15(25-3)11-9-14/h8-13H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide?
N,N-diethyl-4,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 5.08, 7 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-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11825513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).