5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid

C41H30Cl3F3N6O5S3 — CID 176708563

About 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid

5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 176708563) has the molecular formula C41H30Cl3F3N6O5S3 and a molecular weight of 946.28 g/mol. Its IUPAC name is 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid
• PubChem CID: 176708563
• Molecular Formula: C41H30Cl3F3N6O5S3
• Molecular Weight: 946.28 g/mol
• Exact Mass: 944.05
• IUPAC Name: 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid
• SMILES: [H]/N=C/C(=C\C(F)=CCCc1cnc(-c2cc(C(=O)Nc3cc(Cl)cc(NSC)c3)sc2Cl)c(OCc2cncc(F)c2)c1)COc1cc(F)cnc1-c1cc(C(=O)O)sc1Cl
• InChI: InChI=1S/C41H30Cl3F3N6O5S3/c1-59-53-29-9-24(42)8-28(11-29)52-40(54)34-12-30(38(43)60-34)36-32(58-20-23-6-26(46)17-49-15-23)7-21(16-50-36)3-2-4-25(45)5-22(14-48)19-57-33-10-27(47)18-51-37(33)31-13-35(41(55)56)61-39(31)44/h4-18,48,53H,2-3,19-20H2,1H3,(H,52,54)(H,55,56)/b22-5+,25-4?,48-14+
• InChIKey: AODJMSLJXUYPDM-LAMRWZQWSA-N
• XLogP: 12.23
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.28
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid (CID 176708563) is 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid is [H]/N=C/C(=C\C(F)=CCCc1cnc(-c2cc(C(=O)Nc3cc(Cl)cc(NSC)c3)sc2Cl)c(OCc2cncc(F)c2)c1)COc1cc(F)cnc1-c1cc(C(=O)O)sc1Cl.

What is the InChIKey of 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid?

The InChIKey is AODJMSLJXUYPDM-LAMRWZQWSA-N. The full InChI is InChI=1S/C41H30Cl3F3N6O5S3/c1-59-53-29-9-24(42)8-28(11-29)52-40(54)34-12-30(38(43)60-34)36-32(58-20-23-6-26(46)17-49-15-23)7-21(16-50-36)3-2-4-25(45)5-22(14-48)19-57-33-10-27(47)18-51-37(33)31-13-35(41(55)56)61-39(31)44/h4-18,48,53H,2-3,19-20H2,1H3,(H,52,54)(H,55,56)/b22-5+,25-4?,48-14+.

What are the key properties of 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid?

5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 946.28 g/mol, XLogP of 12.23, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 176708563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).