(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23NO5S — CID 2514166

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C21H23NO5S/c1-12(23)14-8-9-17(26-3)15(10-14)11-27-21(25)19-16-6-4-5-7-18(16)28-20(19)22-13(2)24/h8-10H,4-7,11H2,1-3H3,(H,22,24)
InChIKeyRUPVUTUGLKDHFP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.15
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2514166) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2514166
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIInChI=1S/C21H23NO5S/c1-12(23)14-8-9-17(26-3)15(10-14)11-27-21(25)19-16-6-4-5-7-18(16)28-20(19)22-13(2)24/h8-10H,4-7,11H2,1-3H3,(H,22,24)
InChIKeyRUPVUTUGLKDHFP-UHFFFAOYSA-N
XLogP4.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39799304
dimethyl 3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxymethyl]-5-aminothiophene-2,4-dicarboxylate
CID 46792312
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
methyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16848137
(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2633491
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 35718573
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533805
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2514166) is (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1c(NC(C)=O)sc2c1CCCC2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RUPVUTUGLKDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-12(23)14-8-9-17(26-3)15(10-14)11-27-21(25)19-16-6-4-5-7-18(16)28-20(19)22-13(2)24/h8-10H,4-7,11H2,1-3H3,(H,22,24).
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2514166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).