[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate

C22H17ClN2O6S — CID 2427679

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17ClN2O6S/c23-15-5-3-13(10-16(15)25-21(27)19-2-1-9-32-19)22(28)31-12-20(26)24-14-4-6-17-18(11-14)30-8-7-29-17/h1-6,9-11H,7-8,12H2,(H,24,26)(H,25,27)
InChIKeyGEGSCFVALDUCGA-UHFFFAOYSA-N
MW472.91 g/mol
LogP4.22
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate (PubChem CID 2427679) has the molecular formula C22H17ClN2O6S and a molecular weight of 472.91 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
PubChem CID2427679
Molecular FormulaC22H17ClN2O6S
Molecular Weight472.91 g/mol
Exact Mass472.05
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H17ClN2O6S/c23-15-5-3-13(10-16(15)25-21(27)19-2-1-9-32-19)22(28)31-12-20(26)24-14-4-6-17-18(11-14)30-8-7-29-17/h1-6,9-11H,7-8,12H2,(H,24,26)(H,25,27)
InChIKeyGEGSCFVALDUCGA-UHFFFAOYSA-N
XLogP4.22
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55360579
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 3549796
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate (CID 2427679) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate is O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is GEGSCFVALDUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O6S/c23-15-5-3-13(10-16(15)25-21(27)19-2-1-9-32-19)22(28)31-12-20(26)24-14-4-6-17-18(11-14)30-8-7-29-17/h1-6,9-11H,7-8,12H2,(H,24,26)(H,25,27).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 472.91 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2427679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).