N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H23NO3S — CID 46921237

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc3c(s2)CCCC3)ccc1OC
InChIInChI=1S/C19H23NO3S/c1-3-23-16-10-13(8-9-15(16)22-2)12-20-19(21)18-11-14-6-4-5-7-17(14)24-18/h8-11H,3-7,12H2,1-2H3,(H,20,21)
InChIKeyMLECJRFYMZDRSI-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.96
Rot. Bonds6

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46921237) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46921237
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc3c(s2)CCCC3)ccc1OC
InChIInChI=1S/C19H23NO3S/c1-3-23-16-10-13(8-9-15(16)22-2)12-20-19(21)18-11-14-6-4-5-7-17(14)24-18/h8-11H,3-7,12H2,1-2H3,(H,20,21)
InChIKeyMLECJRFYMZDRSI-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9261556
N-[[3-(methoxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55717122
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291832
N-[(2,3,4-trimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86926425
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33203791
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 25444091
5-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171113
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 46921220
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 110899645

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46921237) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCOc1cc(CNC(=O)c2cc3c(s2)CCCC3)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is MLECJRFYMZDRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-3-23-16-10-13(8-9-15(16)22-2)12-20-19(21)18-11-14-6-4-5-7-17(14)24-18/h8-11H,3-7,12H2,1-2H3,(H,20,21).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 345.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).