ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C33H25F2N3O6S2 — CID 3360934

IUPACethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OCC)n1
InChIInChI=1S/C33H25F2N3O6S2/c1-3-43-32(41)26-22(18-8-12-20(34)13-9-18)16-45-30(26)37-28(39)24-6-5-7-25(36-24)29(40)38-31-27(33(42)44-4-2)23(17-46-31)19-10-14-21(35)15-11-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyDCTQMENQHVRJPY-UHFFFAOYSA-N
MW661.71 g/mol
LogP7.67
Rot. Bonds10

About ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 3360934) has the molecular formula C33H25F2N3O6S2 and a molecular weight of 661.71 g/mol. Its IUPAC name is ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID3360934
Molecular FormulaC33H25F2N3O6S2
Molecular Weight661.71 g/mol
Exact Mass661.12
IUPAC Nameethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OCC)n1
InChIInChI=1S/C33H25F2N3O6S2/c1-3-43-32(41)26-22(18-8-12-20(34)13-9-18)16-45-30(26)37-28(39)24-6-5-7-25(36-24)29(40)38-31-27(33(42)44-4-2)23(17-46-31)19-10-14-21(35)15-11-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyDCTQMENQHVRJPY-UHFFFAOYSA-N
XLogP7.67
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 3360934) is ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is DCTQMENQHVRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N3O6S2/c1-3-43-32(41)26-22(18-8-12-20(34)13-9-18)16-45-30(26)37-28(39)24-6-5-7-25(36-24)29(40)38-31-27(33(42)44-4-2)23(17-46-31)19-10-14-21(35)15-11-19/h5-17H,3-4H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 661.71 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3360934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).