ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate

C27H24Cl2N2O4S2 — CID 167938602

IUPACethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(Cc2sc(N)c(C(=O)OCC)c2-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N2O4S2/c1-3-34-26(32)22-20(14-5-9-16(28)10-6-14)18(36-24(22)30)13-19-21(15-7-11-17(29)12-8-15)23(25(31)37-19)27(33)35-4-2/h5-12H,3-4,13,30-31H2,1-2H3
InChIKeyWVEDAEORGCDPJQ-UHFFFAOYSA-N
MW575.54 g/mol
LogP7.56
Rot. Bonds8

About ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate

ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 167938602) has the molecular formula C27H24Cl2N2O4S2 and a molecular weight of 575.54 g/mol. Its IUPAC name is ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID167938602
Molecular FormulaC27H24Cl2N2O4S2
Molecular Weight575.54 g/mol
Exact Mass574.06
IUPAC Nameethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(Cc2sc(N)c(C(=O)OCC)c2-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N2O4S2/c1-3-34-26(32)22-20(14-5-9-16(28)10-6-14)18(36-24(22)30)13-19-21(15-7-11-17(29)12-8-15)23(25(31)37-19)27(33)35-4-2/h5-12H,3-4,13,30-31H2,1-2H3
InChIKeyWVEDAEORGCDPJQ-UHFFFAOYSA-N
XLogP7.56
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
CID 44514941
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 39079420
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
CID 102280305
2-amino-5-ethyl-4-(4-methylphenyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82056734
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 167938602) is ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(Cc2sc(N)c(C(=O)OCC)c2-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is WVEDAEORGCDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S2/c1-3-34-26(32)22-20(14-5-9-16(28)10-6-14)18(36-24(22)30)13-19-21(15-7-11-17(29)12-8-15)23(25(31)37-19)27(33)35-4-2/h5-12H,3-4,13,30-31H2,1-2H3.
What are the key properties of ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate?
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 575.54 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 167938602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).