6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H31NO3S — CID 4595807

IUPAC6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2csc3c2CCC(C(C)(C)C)C3)cc1OC
InChIInChI=1S/C23H31NO3S/c1-14(15-7-10-19(26-5)20(11-15)27-6)24-22(25)18-13-28-21-12-16(23(2,3)4)8-9-17(18)21/h7,10-11,13-14,16H,8-9,12H2,1-6H3,(H,24,25)
InChIKeyGZSDYGWZPKEUOJ-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.41
Rot. Bonds5

About 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4595807) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4595807
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2csc3c2CCC(C(C)(C)C)C3)cc1OC
InChIInChI=1S/C23H31NO3S/c1-14(15-7-10-19(26-5)20(11-15)27-6)24-22(25)18-13-28-21-12-16(23(2,3)4)8-9-17(18)21/h7,10-11,13-14,16H,8-9,12H2,1-6H3,(H,24,25)
InChIKeyGZSDYGWZPKEUOJ-UHFFFAOYSA-N
XLogP5.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 134059754
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262669
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 17329679

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4595807) is 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C(C)NC(=O)c2csc3c2CCC(C(C)(C)C)C3)cc1OC.
What is the InChIKey of 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GZSDYGWZPKEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-14(15-7-10-19(26-5)20(11-15)27-6)24-22(25)18-13-28-21-12-16(23(2,3)4)8-9-17(18)21/h7,10-11,13-14,16H,8-9,12H2,1-6H3,(H,24,25).
What are the key properties of 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 401.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4595807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).