(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O3S — CID 994555

IUPAC(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1
InChIInChI=1S/C23H30N2O3S/c1-5-15-8-10-17-19(12-15)29-23(20(17)21(24)26)25-22(27)18(6-2)28-16-9-7-13(3)14(4)11-16/h7,9,11,15,18H,5-6,8,10,12H2,1-4H3,(H2,24,26)(H,25,27)/t15-,18+/m1/s1
InChIKeyKBVKWJXFNDWQAG-QAPCUYQASA-N
MW414.57 g/mol
LogP4.77
Rot. Bonds7

About (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 994555) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID994555
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1
InChIInChI=1S/C23H30N2O3S/c1-5-15-8-10-17-19(12-15)29-23(20(17)21(24)26)25-22(27)18(6-2)28-16-9-7-13(3)14(4)11-16/h7,9,11,15,18H,5-6,8,10,12H2,1-4H3,(H2,24,26)(H,25,27)/t15-,18+/m1/s1
InChIKeyKBVKWJXFNDWQAG-QAPCUYQASA-N
XLogP4.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7028748
methyl (6S)-6-ethyl-2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221493
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40585115
(1S,6S)-6-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522723
2-[(4-methoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3611910
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
CID 2886864
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 994555) is (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1.
What is the InChIKey of (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KBVKWJXFNDWQAG-QAPCUYQASA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-15-8-10-17-19(12-15)29-23(20(17)21(24)26)25-22(27)18(6-2)28-16-9-7-13(3)14(4)11-16/h7,9,11,15,18H,5-6,8,10,12H2,1-4H3,(H2,24,26)(H,25,27)/t15-,18+/m1/s1.
What are the key properties of (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 994555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).