2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid

C33H23N3O3S3 — CID 170100411

About 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid

2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid (PubChem CID 170100411) has the molecular formula C33H23N3O3S3 and a molecular weight of 605.77 g/mol. Its IUPAC name is 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid
• PubChem CID: 170100411
• Molecular Formula: C33H23N3O3S3
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.09
• IUPAC Name: 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid
• SMILES: Cc1ccc(S(=O)n2c(-c3cccc(-c4cncc(SCC(=O)O)c4)c3)c(-c3ccsc3C#N)c3ccccc32)cc1
• InChI: InChI=1S/C33H23N3O3S3/c1-21-9-11-26(12-10-21)42(39)36-29-8-3-2-7-27(29)32(28-13-14-40-30(28)17-34)33(36)23-6-4-5-22(15-23)24-16-25(19-35-18-24)41-20-31(37)38/h2-16,18-19H,20H2,1H3,(H,37,38)
• InChIKey: VGAYWQNVIKOECK-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid (CID 170100411) is 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid is Cc1ccc(S(=O)n2c(-c3cccc(-c4cncc(SCC(=O)O)c4)c3)c(-c3ccsc3C#N)c3ccccc32)cc1.

What is the InChIKey of 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid?

The InChIKey is VGAYWQNVIKOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O3S3/c1-21-9-11-26(12-10-21)42(39)36-29-8-3-2-7-27(29)32(28-13-14-40-30(28)17-34)33(36)23-6-4-5-22(15-23)24-16-25(19-35-18-24)41-20-31(37)38/h2-16,18-19H,20H2,1H3,(H,37,38).

What are the key properties of 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid?

2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid has a molecular weight of 605.77 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 170100411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).