[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

C17H18N4O7S2 — CID 4844460

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C17H18N4O7S2/c1-10(22)20-11-2-4-12(5-3-11)30(26,27)19-8-15(24)28-9-14(23)21-17-13(16(18)25)6-7-29-17/h2-7,19H,8-9H2,1H3,(H2,18,25)(H,20,22)(H,21,23)
InChIKeyTWNUDABNDROFSX-UHFFFAOYSA-N
MW454.49 g/mol
LogP0.27
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 4844460) has the molecular formula C17H18N4O7S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID4844460
Molecular FormulaC17H18N4O7S2
Molecular Weight454.49 g/mol
Exact Mass454.06
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C17H18N4O7S2/c1-10(22)20-11-2-4-12(5-3-11)30(26,27)19-8-15(24)28-9-14(23)21-17-13(16(18)25)6-7-29-17/h2-7,19H,8-9H2,1H3,(H2,18,25)(H,20,22)(H,21,23)
InChIKeyTWNUDABNDROFSX-UHFFFAOYSA-N
XLogP0.27
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 16599852
[2-(dimethylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826725
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826732
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831
N-[4-[(2-amino-2-sulfanylideneethyl)sulfamoyl]phenyl]acetamide
CID 61127681
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326686
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826797
ethyl 2-[[2-[2-[(4-acetamidophenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3281663
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839568
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 4844460) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is TWNUDABNDROFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S2/c1-10(22)20-11-2-4-12(5-3-11)30(26,27)19-8-15(24)28-9-14(23)21-17-13(16(18)25)6-7-29-17/h2-7,19H,8-9H2,1H3,(H2,18,25)(H,20,22)(H,21,23).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 454.49 g/mol, XLogP of 0.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4844460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).