methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H28ClNO4S — CID 4070335

IUPACmethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)OC)C1
InChIInChI=1S/C23H28ClNO4S/c1-5-23(2,3)14-6-11-17-18(12-14)30-21(20(17)22(27)28-4)25-19(26)13-29-16-9-7-15(24)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,25,26)
InChIKeyXEBIJRGVFWDCCA-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.75
Rot. Bonds7

About methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4070335) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4070335
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)OC)C1
InChIInChI=1S/C23H28ClNO4S/c1-5-23(2,3)14-6-11-17-18(12-14)30-21(20(17)22(27)28-4)25-19(26)13-29-16-9-7-15(24)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,25,26)
InChIKeyXEBIJRGVFWDCCA-UHFFFAOYSA-N
XLogP5.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2793131
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4070335) is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XEBIJRGVFWDCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-5-23(2,3)14-6-11-17-18(12-14)30-21(20(17)22(27)28-4)25-19(26)13-29-16-9-7-15(24)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,25,26).
What are the key properties of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).