ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate

C26H27N3O6S2 — CID 171651858

IUPACethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C26H27N3O6S2/c1-2-35-26(32)21-16-22(18-9-4-3-5-10-18)36-25(21)28-23(30)17-27-24(31)19-11-8-12-20(15-19)37(33,34)29-13-6-7-14-29/h3-5,8-12,15-16H,2,6-7,13-14,17H2,1H3,(H,27,31)(H,28,30)
InChIKeyCRUOJWLAGUGVFK-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.74
Rot. Bonds9

About ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 171651858) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID171651858
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC Nameethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C26H27N3O6S2/c1-2-35-26(32)21-16-22(18-9-4-3-5-10-18)36-25(21)28-23(30)17-27-24(31)19-11-8-12-20(15-19)37(33,34)29-13-6-7-14-29/h3-5,8-12,15-16H,2,6-7,13-14,17H2,1H3,(H,27,31)(H,28,30)
InChIKeyCRUOJWLAGUGVFK-UHFFFAOYSA-N
XLogP3.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
CID 4020125
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651472
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
N-[2-(2-ethylanilino)-2-oxoethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31288599
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate (CID 171651858) is ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CRUOJWLAGUGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-2-35-26(32)21-16-22(18-9-4-3-5-10-18)36-25(21)28-23(30)17-27-24(31)19-11-8-12-20(15-19)37(33,34)29-13-6-7-14-29/h3-5,8-12,15-16H,2,6-7,13-14,17H2,1H3,(H,27,31)(H,28,30).
What are the key properties of ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 171651858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).