2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid

C35H23ClF3N3O6S3 — CID 156685616

About 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid

2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 156685616) has the molecular formula C35H23ClF3N3O6S3 and a molecular weight of 770.23 g/mol. Its IUPAC name is 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 156685616
• Molecular Formula: C35H23ClF3N3O6S3
• Molecular Weight: 770.23 g/mol
• Exact Mass: 769.04
• IUPAC Name: 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(-c3ccc(C(=O)NCCS(=O)(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C35H23ClF3N3O6S3/c1-40-35-27(13-15-49-35)31-28-19-24(37)8-12-30(28)42(51(47,48)25-9-5-20(6-10-25)33(38)39)32(31)22-4-2-3-21(17-22)26-11-7-23(18-29(26)36)34(43)41-14-16-50(44,45)46/h2-13,15,17-19,33H,14,16H2,(H,41,43)(H,44,45,46)
• InChIKey: OJDZEXALMFMDKR-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 126.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.23
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid (CID 156685616) is 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(-c3ccc(C(=O)NCCS(=O)(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.

What is the InChIKey of 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is OJDZEXALMFMDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23ClF3N3O6S3/c1-40-35-27(13-15-49-35)31-28-19-24(37)8-12-30(28)42(51(47,48)25-9-5-20(6-10-25)33(38)39)32(31)22-4-2-3-21(17-22)26-11-7-23(18-29(26)36)34(43)41-14-16-50(44,45)46/h2-13,15,17-19,33H,14,16H2,(H,41,43)(H,44,45,46).

What are the key properties of 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid?

2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 770.23 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 156685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).