ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

C25H24N2O7S2 — CID 174342578

IUPACethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C25H24N2O7S2/c1-2-33-25(30)20-14-21(16-7-4-3-5-8-16)35-23(20)26-22(28)15-34-24(29)17-9-6-10-18(13-17)27-36(31,32)19-11-12-19/h3-10,13-14,19,27H,2,11-12,15H2,1H3,(H,26,28)
InChIKeyUGRDOVXMBWBMDK-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.29
Rot. Bonds10

About ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 174342578) has the molecular formula C25H24N2O7S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID174342578
Molecular FormulaC25H24N2O7S2
Molecular Weight528.61 g/mol
Exact Mass528.10
IUPAC Nameethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C25H24N2O7S2/c1-2-33-25(30)20-14-21(16-7-4-3-5-8-16)35-23(20)26-22(28)15-34-24(29)17-9-6-10-18(13-17)27-36(31,32)19-11-12-19/h3-10,13-14,19,27H,2,11-12,15H2,1H3,(H,26,28)
InChIKeyUGRDOVXMBWBMDK-UHFFFAOYSA-N
XLogP4.29
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 171651792
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
CID 171651861
ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[6-[3-(methanesulfonamido)phenyl]pyridine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651568
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 174342578) is ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(=O)(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is UGRDOVXMBWBMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S2/c1-2-33-25(30)20-14-21(16-7-4-3-5-8-16)35-23(20)26-22(28)15-34-24(29)17-9-6-10-18(13-17)27-36(31,32)19-11-12-19/h3-10,13-14,19,27H,2,11-12,15H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 174342578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).