ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C28H24F2N2O7S2 — CID 3530651

IUPACethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C28H24F2N2O7S2/c1-4-39-28(34)25-20(17-7-12-23(37-2)24(13-17)38-3)15-40-27(25)31-26(33)16-5-8-18(9-6-16)32-41(35,36)19-10-11-21(29)22(30)14-19/h5-15,32H,4H2,1-3H3,(H,31,33)
InChIKeyAUPTUOFLBLFYMG-UHFFFAOYSA-N
MW602.64 g/mol
LogP5.94
Rot. Bonds10

About ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 3530651) has the molecular formula C28H24F2N2O7S2 and a molecular weight of 602.64 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID3530651
Molecular FormulaC28H24F2N2O7S2
Molecular Weight602.64 g/mol
Exact Mass602.10
IUPAC Nameethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C28H24F2N2O7S2/c1-4-39-28(34)25-20(17-7-12-23(37-2)24(13-17)38-3)15-40-27(25)31-26(33)16-5-8-18(9-6-16)32-41(35,36)19-10-11-21(29)22(30)14-19/h5-15,32H,4H2,1-3H3,(H,31,33)
InChIKeyAUPTUOFLBLFYMG-UHFFFAOYSA-N
XLogP5.94
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
4-[(3,4-difluorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)benzamide
CID 27537974
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 3530651) is ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is AUPTUOFLBLFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O7S2/c1-4-39-28(34)25-20(17-7-12-23(37-2)24(13-17)38-3)15-40-27(25)31-26(33)16-5-8-18(9-6-16)32-41(35,36)19-10-11-21(29)22(30)14-19/h5-15,32H,4H2,1-3H3,(H,31,33).
What are the key properties of ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 602.64 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3530651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).