[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate

C16H14N4O4S2 — CID 55484683

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C16H14N4O4S2/c1-9(17-15(22)12-6-3-7-25-12)16(23)24-8-13(21)18-10-4-2-5-11-14(10)20-26-19-11/h2-7,9H,8H2,1H3,(H,17,22)(H,18,21)
InChIKeyXRPSKUJFMWTJBR-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.05
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate (PubChem CID 55484683) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
PubChem CID55484683
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C16H14N4O4S2/c1-9(17-15(22)12-6-3-7-25-12)16(23)24-8-13(21)18-10-4-2-5-11-14(10)20-26-19-11/h2-7,9H,8H2,1H3,(H,17,22)(H,18,21)
InChIKeyXRPSKUJFMWTJBR-UHFFFAOYSA-N
XLogP2.05
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326755
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484499
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4846237
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484333
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
(2-benzamido-2-oxoethyl) 2-(thiophene-2-carbonylamino)propanoate
CID 55484589
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484501
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
cis-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778043

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate (CID 55484683) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate is CC(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is XRPSKUJFMWTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c1-9(17-15(22)12-6-3-7-25-12)16(23)24-8-13(21)18-10-4-2-5-11-14(10)20-26-19-11/h2-7,9H,8H2,1H3,(H,17,22)(H,18,21).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 390.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 55484683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).