[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C20H15N3O3S2 — CID 7735740

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C20H15N3O3S2/c1-12-5-7-13(8-6-12)14-9-10-27-19(14)20(25)26-11-17(24)21-15-3-2-4-16-18(15)23-28-22-16/h2-10H,11H2,1H3,(H,21,24)
InChIKeyKUBCVOGVNGIKSZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.52
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735740) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735740
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C20H15N3O3S2/c1-12-5-7-13(8-6-12)14-9-10-27-19(14)20(25)26-11-17(24)21-15-3-2-4-16-18(15)23-28-22-16/h2-10H,11H2,1H3,(H,21,24)
InChIKeyKUBCVOGVNGIKSZ-UHFFFAOYSA-N
XLogP4.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735355
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735360
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2552994
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8922975

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735740) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is KUBCVOGVNGIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-12-5-7-13(8-6-12)14-9-10-27-19(14)20(25)26-11-17(24)21-15-3-2-4-16-18(15)23-28-22-16/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).