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

IUPACN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
SMILESCC.CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(F)cc3C(C)Oc3cncc(F)c3)c(C)s2)c1
InChIInChI=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
InChIKeyDICBJPVNBKSDML-UHFFFAOYSA-N
MW577.12 g/mol
LogP8.55
Rot. Bonds8

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 NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
PubChem CID176708542
Molecular FormulaC27H27ClF2N4O2S2
Molecular Weight577.12 g/mol
Exact Mass576.12
IUPAC NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
SMILESCC.CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(F)cc3C(C)Oc3cncc(F)c3)c(C)s2)c1
InChIInChI=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
InChIKeyDICBJPVNBKSDML-UHFFFAOYSA-N
XLogP8.55
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).