N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane

C27H27ClF2N4O2S2 — CID 176708542

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane

N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane (PubChem CID 176708542) has the molecular formula C27H27ClF2N4O2S2 and a molecular weight of 577.12 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
• PubChem CID: 176708542
• Molecular Formula: C27H27ClF2N4O2S2
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
• SMILES: CC.CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(F)cc3C(C)Oc3cncc(F)c3)c(C)s2)c1
• InChI: InChI=1S/C25H21ClF2N4O2S2.C2H6/c1-13(34-20-6-16(27)10-29-12-20)21-7-17(28)11-30-24(21)22-9-23(36-14(22)2)25(33)31-18-4-15(26)5-19(8-18)32-35-3;1-2/h4-13,32H,1-3H3,(H,31,33);1-2H3
• InChIKey: DICBJPVNBKSDML-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane?

The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane (CID 176708542) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane.

What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane?

The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane is CC.CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(F)cc3C(C)Oc3cncc(F)c3)c(C)s2)c1.

What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane?

The InChIKey is DICBJPVNBKSDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2S2.C2H6/c1-13(34-20-6-16(27)10-29-12-20)21-7-17(28)11-30-24(21)22-9-23(36-14(22)2)25(33)31-18-4-15(26)5-19(8-18)32-35-3;1-2/h4-13,32H,1-3H3,(H,31,33);1-2H3.

What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane?

N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane has a molecular weight of 577.12 g/mol, XLogP of 8.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane is sourced from PubChem (CID 176708542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).