ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate

C26H30N2O7S2 — CID 4048244

IUPACethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChIInChI=1S/C26H30N2O7S2/c1-4-35-26(30)24-22(18-23(36-24)19-8-6-5-7-9-19)27-25(29)20-10-12-21(13-11-20)37(31,32)28(14-16-33-2)15-17-34-3/h5-13,18H,4,14-17H2,1-3H3,(H,27,29)
InChIKeyACUNJYOSWNSRDF-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.13
Rot. Bonds13

About ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 4048244) has the molecular formula C26H30N2O7S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID4048244
Molecular FormulaC26H30N2O7S2
Molecular Weight546.67 g/mol
Exact Mass546.15
IUPAC Nameethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChIInChI=1S/C26H30N2O7S2/c1-4-35-26(30)24-22(18-23(36-24)19-8-6-5-7-9-19)27-25(29)20-10-12-21(13-11-20)37(31,32)28(14-16-33-2)15-17-34-3/h5-13,18H,4,14-17H2,1-3H3,(H,27,29)
InChIKeyACUNJYOSWNSRDF-UHFFFAOYSA-N
XLogP4.13
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2419487
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2467179
2-{[4-(Morpholine-4-sulfonyl)-thiophene-2-carbonyl]-amino}-benzoic acid
CID 3146253
methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3445623
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester
CID 3540946
Methyl 3-(4-fluorobenzamido)-5-phenylthiophene-2-carboxylate
CID 3669658
Ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 4027631
Ethyl 5-phenyl-3-(phenylcarbamoylamino)thiophene-2-carboxylate
CID 4054874

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate (CID 4048244) is ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1.
What is the InChIKey of ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is ACUNJYOSWNSRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S2/c1-4-35-26(30)24-22(18-23(36-24)19-8-6-5-7-9-19)27-25(29)20-10-12-21(13-11-20)37(31,32)28(14-16-33-2)15-17-34-3/h5-13,18H,4,14-17H2,1-3H3,(H,27,29).
What are the key properties of ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 4048244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).