ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate

C40H32ClN3O8S3 — CID 3300414

IUPACethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c1
InChIInChI=1S/C40H32ClN3O8S3/c1-3-51-39(47)33-28(24-13-7-5-8-14-24)22-53-37(33)42-35(45)26-19-20-30(41)32(21-26)55(49,50)44-31-18-12-11-17-27(31)36(46)43-38-34(40(48)52-4-2)29(23-54-38)25-15-9-6-10-16-25/h5-23,44H,3-4H2,1-2H3,(H,42,45)(H,43,46)
InChIKeyOCRISWQOQVYEOG-UHFFFAOYSA-N
MW814.36 g/mol
LogP9.46
Rot. Bonds13

About ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3300414) has the molecular formula C40H32ClN3O8S3 and a molecular weight of 814.36 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3300414
Molecular FormulaC40H32ClN3O8S3
Molecular Weight814.36 g/mol
Exact Mass813.10
IUPAC Nameethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c1
InChIInChI=1S/C40H32ClN3O8S3/c1-3-51-39(47)33-28(24-13-7-5-8-14-24)22-53-37(33)42-35(45)26-19-20-30(41)32(21-26)55(49,50)44-31-18-12-11-17-27(31)36(46)43-38-34(40(48)52-4-2)29(23-54-38)25-15-9-6-10-16-25/h5-23,44H,3-4H2,1-2H3,(H,42,45)(H,43,46)
InChIKeyOCRISWQOQVYEOG-UHFFFAOYSA-N
XLogP9.46
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.36
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126415584
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-[[2-(benzenesulfonamido)benzoyl]amino]-3-chlorobenzoate
CID 92679847
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate (CID 3300414) is ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is OCRISWQOQVYEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClN3O8S3/c1-3-51-39(47)33-28(24-13-7-5-8-14-24)22-53-37(33)42-35(45)26-19-20-30(41)32(21-26)55(49,50)44-31-18-12-11-17-27(31)36(46)43-38-34(40(48)52-4-2)29(23-54-38)25-15-9-6-10-16-25/h5-23,44H,3-4H2,1-2H3,(H,42,45)(H,43,46).
What are the key properties of ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 814.36 g/mol, XLogP of 9.46, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-[[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]phenyl]sulfamoyl]benzoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3300414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).