ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate

C33H25Br2N3O6S2 — CID 4066883

IUPACethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)nc1
InChIInChI=1S/C33H25Br2N3O6S2/c1-3-43-32(41)26-23(18-5-10-21(34)11-6-18)16-45-30(26)37-28(39)20-9-14-25(36-15-20)29(40)38-31-27(33(42)44-4-2)24(17-46-31)19-7-12-22(35)13-8-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyUFQLUDIVYZOXJP-UHFFFAOYSA-N
MW783.52 g/mol
LogP8.92
Rot. Bonds10

About ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4066883) has the molecular formula C33H25Br2N3O6S2 and a molecular weight of 783.52 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4066883
Molecular FormulaC33H25Br2N3O6S2
Molecular Weight783.52 g/mol
Exact Mass780.96
IUPAC Nameethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)nc1
InChIInChI=1S/C33H25Br2N3O6S2/c1-3-43-32(41)26-23(18-5-10-21(34)11-6-18)16-45-30(26)37-28(39)20-9-14-25(36-15-20)29(40)38-31-27(33(42)44-4-2)24(17-46-31)19-7-12-22(35)13-8-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyUFQLUDIVYZOXJP-UHFFFAOYSA-N
XLogP8.92
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.52
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

CID 1225702
CID 1225702
CID 1028315
CID 1028315
CID 2930795
CID 2930795
CID 58295381
CID 58295381
CID 140214470
CID 140214470
CID 159830270
CID 159830270
CID 1222708
CID 1222708
CID 132280285
CID 132280285
CID 2110612
CID 2110612
CID 3360934
CID 3360934
CID 3517235
CID 3517235
CID 4291243
CID 4291243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate (CID 4066883) is ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)nc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is UFQLUDIVYZOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Br2N3O6S2/c1-3-43-32(41)26-23(18-5-10-21(34)11-6-18)16-45-30(26)37-28(39)20-9-14-25(36-15-20)29(40)38-31-27(33(42)44-4-2)24(17-46-31)19-7-12-22(35)13-8-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 783.52 g/mol, XLogP of 8.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4066883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).