6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24N2O3S — CID 19237231

IUPAC6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C21H24N2O3S/c1-3-6-14-7-4-5-8-16(14)26-12-18(24)23-21-19(20(22)25)15-10-9-13(2)11-17(15)27-21/h3-5,7-8,13H,1,6,9-12H2,2H3,(H2,22,25)(H,23,24)
InChIKeyACKVUGJJXCTMPQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.72
Rot. Bonds7

About 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19237231) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID19237231
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C21H24N2O3S/c1-3-6-14-7-4-5-8-16(14)26-12-18(24)23-21-19(20(22)25)15-10-9-13(2)11-17(15)27-21/h3-5,7-8,13H,1,6,9-12H2,2H3,(H2,22,25)(H,23,24)
InChIKeyACKVUGJJXCTMPQ-UHFFFAOYSA-N
XLogP3.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237239
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704812
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790019
6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
(6R)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800024
(6S)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800025
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19237231) is 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ACKVUGJJXCTMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-6-14-7-4-5-8-16(14)26-12-18(24)23-21-19(20(22)25)15-10-9-13(2)11-17(15)27-21/h3-5,7-8,13H,1,6,9-12H2,2H3,(H2,22,25)(H,23,24).
What are the key properties of 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).