[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

C25H23N3O9S4 — CID 25037277

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C25H23N3O9S4/c1-35-19-7-8-21(36-2)20(14-19)26-22(29)15-37-25(30)16-11-17(27-40(31,32)23-5-3-9-38-23)13-18(12-16)28-41(33,34)24-6-4-10-39-24/h3-14,27-28H,15H2,1-2H3,(H,26,29)
InChIKeyGRUSOXFDNCEINW-UHFFFAOYSA-N
MW637.74 g/mol
LogP4.22
Rot. Bonds12

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25037277) has the molecular formula C25H23N3O9S4 and a molecular weight of 637.74 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25037277
Molecular FormulaC25H23N3O9S4
Molecular Weight637.74 g/mol
Exact Mass637.03
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C25H23N3O9S4/c1-35-19-7-8-21(36-2)20(14-19)26-22(29)15-37-25(30)16-11-17(27-40(31,32)23-5-3-9-38-23)13-18(12-16)28-41(33,34)24-6-4-10-39-24/h3-14,27-28H,15H2,1-2H3,(H,26,29)
InChIKeyGRUSOXFDNCEINW-UHFFFAOYSA-N
XLogP4.22
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037570
N-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonylacetamide
CID 42100169
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37138088
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (CID 25037277) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is COc1ccc(OC)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is GRUSOXFDNCEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O9S4/c1-35-19-7-8-21(36-2)20(14-19)26-22(29)15-37-25(30)16-11-17(27-40(31,32)23-5-3-9-38-23)13-18(12-16)28-41(33,34)24-6-4-10-39-24/h3-14,27-28H,15H2,1-2H3,(H,26,29).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 637.74 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).