ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24ClNO4S — CID 15991120

IUPACethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C21H24ClNO4S/c1-4-26-21(25)18-15-7-5-6-8-17(15)28-20(18)23-19(24)13(3)27-14-9-10-16(22)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,23,24)
InChIKeyIBYXZVMHGWMEQP-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.17
Rot. Bonds6

About ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 15991120) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID15991120
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Nameethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C21H24ClNO4S/c1-4-26-21(25)18-15-7-5-6-8-17(15)28-20(18)23-19(24)13(3)27-14-9-10-16(22)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,23,24)
InChIKeyIBYXZVMHGWMEQP-UHFFFAOYSA-N
XLogP5.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
2-{[2-(3-chlorophenoxy)propanoyl]amino}-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3396289
Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
4H-4,7-Ethanothieno(2,3-b)pyridine-3-carboxylic acid, 5,6-dihydro-2-(((4-chlorophenoxy)acetyl)amino)-, ethyl ester
CID 978362
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860
Ethyl 2-[4-(4-tert-butylphenoxy)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1565002
2-{[(4-chlorophenoxy)acetyl]amino}-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1821611
Methyl 6-methyl-2-[(4-phenoxybutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789888
Ethyl 6-methyl-2-({[3-(trifluoromethyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 15991120) is ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IBYXZVMHGWMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-4-26-21(25)18-15-7-5-6-8-17(15)28-20(18)23-19(24)13(3)27-14-9-10-16(22)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15991120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).