5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide

C34H21ClFN3O3S2 — CID 170101864

IUPAC5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
SMILESCc1ccc(S(=O)n2c(-c3cccc(-c4cc(C)c(C(=O)N=O)cc4Cl)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1
InChIInChI=1S/C34H21ClFN3O3S2/c1-19-6-9-24(10-7-19)44(42)39-30-11-8-23(36)16-28(30)32(25-12-13-43-31(25)18-37)33(39)22-5-3-4-21(15-22)27-14-20(2)26(17-29(27)35)34(40)38-41/h3-17H,1-2H3
InChIKeyHFUJYDSERPWCEY-UHFFFAOYSA-N
MW638.15 g/mol
LogP9.46
Rot. Bonds6

About 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide

5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide (PubChem CID 170101864) has the molecular formula C34H21ClFN3O3S2 and a molecular weight of 638.15 g/mol. Its IUPAC name is 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide.

Molecular Properties

Compound Name5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
PubChem CID170101864
Molecular FormulaC34H21ClFN3O3S2
Molecular Weight638.15 g/mol
Exact Mass637.07
IUPAC Name5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
SMILESCc1ccc(S(=O)n2c(-c3cccc(-c4cc(C)c(C(=O)N=O)cc4Cl)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1
InChIInChI=1S/C34H21ClFN3O3S2/c1-19-6-9-24(10-7-19)44(42)39-30-11-8-23(36)16-28(30)32(25-12-13-43-31(25)18-37)33(39)22-5-3-4-21(15-22)27-14-20(2)26(17-29(27)35)34(40)38-41/h3-17H,1-2H3
InChIKeyHFUJYDSERPWCEY-UHFFFAOYSA-N
XLogP9.46
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.15
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide?
The IUPAC name of 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide (CID 170101864) is 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide.
What is the SMILES notation for 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide?
The canonical SMILES for 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide is Cc1ccc(S(=O)n2c(-c3cccc(-c4cc(C)c(C(=O)N=O)cc4Cl)c3)c(-c3ccsc3C#N)c3cc(F)ccc32)cc1.
What is the InChIKey of 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide?
The InChIKey is HFUJYDSERPWCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21ClFN3O3S2/c1-19-6-9-24(10-7-19)44(42)39-30-11-8-23(36)16-28(30)32(25-12-13-43-31(25)18-37)33(39)22-5-3-4-21(15-22)27-14-20(2)26(17-29(27)35)34(40)38-41/h3-17H,1-2H3.
What are the key properties of 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide?
5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide has a molecular weight of 638.15 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide is sourced from PubChem (CID 170101864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).