2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O3S — CID 3831825

IUPAC2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC(C)C2
InChIInChI=1S/C23H30N2O3S/c1-6-28-17-10-8-7-9-16(17)24-20(26)19-15-12-11-14(2)13-18(15)29-21(19)25-22(27)23(3,4)5/h7-10,14H,6,11-13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyBPVDJOZWUCIYIM-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.51
Rot. Bonds5

About 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3831825) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3831825
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC(C)C2
InChIInChI=1S/C23H30N2O3S/c1-6-28-17-10-8-7-9-16(17)24-20(26)19-15-12-11-14(2)13-18(15)29-21(19)25-22(27)23(3,4)5/h7-10,14H,6,11-13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyBPVDJOZWUCIYIM-UHFFFAOYSA-N
XLogP5.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047333
(6R)-2-[(2-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2267194
2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3715886
(6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2267323
(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047330
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
4-[[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 3455752
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4146326
2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
(6S)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 946512

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3831825) is 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC(C)C2.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BPVDJOZWUCIYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-6-28-17-10-8-7-9-16(17)24-20(26)19-15-12-11-14(2)13-18(15)29-21(19)25-22(27)23(3,4)5/h7-10,14H,6,11-13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3831825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).