[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C21H24N2O5S — CID 8524240

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H24N2O5S/c1-27-15-8-4-2-6-13(15)10-11-18(25)28-12-17(24)23-21-19(20(22)26)14-7-3-5-9-16(14)29-21/h2,4,6,8H,3,5,7,9-12H2,1H3,(H2,22,26)(H,23,24)
InChIKeyBANDNJKZNLDAPP-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.85
Rot. Bonds8

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8524240) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID8524240
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H24N2O5S/c1-27-15-8-4-2-6-13(15)10-11-18(25)28-12-17(24)23-21-19(20(22)26)14-7-3-5-9-16(14)29-21/h2,4,6,8H,3,5,7,9-12H2,1H3,(H2,22,26)(H,23,24)
InChIKeyBANDNJKZNLDAPP-UHFFFAOYSA-N
XLogP2.85
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55846767
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28859146
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950749
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31657011
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 4560219

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 8524240) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is BANDNJKZNLDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-15-8-4-2-6-13(15)10-11-18(25)28-12-17(24)23-21-19(20(22)26)14-7-3-5-9-16(14)29-21/h2,4,6,8H,3,5,7,9-12H2,1H3,(H2,22,26)(H,23,24).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 416.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).