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

C19H21ClN2O3S — CID 2790019

IUPAC2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C19H21ClN2O3S/c1-10-3-5-13-15(7-10)26-19(17(13)18(21)24)22-16(23)9-25-14-6-4-12(20)8-11(14)2/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,21,24)(H,22,23)
InChIKeyZTFJLYPFXLGLBH-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.95
Rot. Bonds5

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

2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2790019) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2790019
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C19H21ClN2O3S/c1-10-3-5-13-15(7-10)26-19(17(13)18(21)24)22-16(23)9-25-14-6-4-12(20)8-11(14)2/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,21,24)(H,22,23)
InChIKeyZTFJLYPFXLGLBH-UHFFFAOYSA-N
XLogP3.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704812
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1185673
(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
6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4536236

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2790019) is 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZTFJLYPFXLGLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-10-3-5-13-15(7-10)26-19(17(13)18(21)24)22-16(23)9-25-14-6-4-12(20)8-11(14)2/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,21,24)(H,22,23).
What are the key properties of 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2790019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).