4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid

C16H9F2N3O3S2 — CID 166153831

IUPAC4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
SMILESN#Cc1ccc(NS(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1
InChIInChI=1S/C16H9F2N3O3S2/c17-11-3-8(5-19)1-2-12(11)21-26(24)9-4-13(20-6-9)10-7-25-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23)
InChIKeyOHAAFRDHURPSNV-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.73
Rot. Bonds5

About 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid

4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 166153831) has the molecular formula C16H9F2N3O3S2 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID166153831
Molecular FormulaC16H9F2N3O3S2
Molecular Weight393.40 g/mol
Exact Mass393.01
IUPAC Name4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
SMILESN#Cc1ccc(NS(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1
InChIInChI=1S/C16H9F2N3O3S2/c17-11-3-8(5-19)1-2-12(11)21-26(24)9-4-13(20-6-9)10-7-25-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23)
InChIKeyOHAAFRDHURPSNV-UHFFFAOYSA-N
XLogP3.73
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid (CID 166153831) is 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid is N#Cc1ccc(NS(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1.
What is the InChIKey of 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is OHAAFRDHURPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O3S2/c17-11-3-8(5-19)1-2-12(11)21-26(24)9-4-13(20-6-9)10-7-25-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23).
What are the key properties of 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-2-fluorophenyl)sulfinamoyl-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 166153831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).