[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C15H13N3O6S2 — CID 4848022

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C15H13N3O6S2/c1-23-12-3-2-10(26(17,21)22)6-11(12)15(20)24-8-13(19)18-14-9(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,18,19)(H2,17,21,22)
InChIKeyAMGZKFHWAQAQRG-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.07
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 4848022) has the molecular formula C15H13N3O6S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID4848022
Molecular FormulaC15H13N3O6S2
Molecular Weight395.42 g/mol
Exact Mass395.02
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C15H13N3O6S2/c1-23-12-3-2-10(26(17,21)22)6-11(12)15(20)24-8-13(19)18-14-9(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,18,19)(H2,17,21,22)
InChIKeyAMGZKFHWAQAQRG-UHFFFAOYSA-N
XLogP1.07
TPSA148.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 4848022) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is AMGZKFHWAQAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S2/c1-23-12-3-2-10(26(17,21)22)6-11(12)15(20)24-8-13(19)18-14-9(7-16)4-5-25-14/h2-6H,8H2,1H3,(H,18,19)(H2,17,21,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 395.42 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 4848022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).