5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene

C20H18FN2O6S3- — CID 68525026

IUPAC5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene
SMILESCC(=O)CNC(=O)c1ccc(N(c2sc3ccc(F)cc3c2C)S(=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C20H19FN2O6S3/c1-11(24)10-22-19(25)13-4-6-16(18(8-13)32(3,28)29)23(31(26)27)20-12(2)15-9-14(21)5-7-17(15)30-20/h4-9H,10H2,1-3H3,(H,22,25)(H,26,27)/p-1
InChIKeyZGVYJUCGYCKTJD-UHFFFAOYSA-M
MW497.57 g/mol
LogP3.00
Rot. Bonds7

About 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene

5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene (PubChem CID 68525026) has the molecular formula C20H18FN2O6S3- and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene
PubChem CID68525026
Molecular FormulaC20H18FN2O6S3-
Molecular Weight497.57 g/mol
Exact Mass497.03
IUPAC Name5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene
SMILESCC(=O)CNC(=O)c1ccc(N(c2sc3ccc(F)cc3c2C)S(=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C20H19FN2O6S3/c1-11(24)10-22-19(25)13-4-6-16(18(8-13)32(3,28)29)23(31(26)27)20-12(2)15-9-14(21)5-7-17(15)30-20/h4-9H,10H2,1-3H3,(H,22,25)(H,26,27)/p-1
InChIKeyZGVYJUCGYCKTJD-UHFFFAOYSA-M
XLogP3.00
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene?
The IUPAC name of 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene (CID 68525026) is 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene.
What is the SMILES notation for 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene?
The canonical SMILES for 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene is CC(=O)CNC(=O)c1ccc(N(c2sc3ccc(F)cc3c2C)S(=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene?
The InChIKey is ZGVYJUCGYCKTJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19FN2O6S3/c1-11(24)10-22-19(25)13-4-6-16(18(8-13)32(3,28)29)23(31(26)27)20-12(2)15-9-14(21)5-7-17(15)30-20/h4-9H,10H2,1-3H3,(H,22,25)(H,26,27)/p-1.
What are the key properties of 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene?
5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene has a molecular weight of 497.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene is sourced from PubChem (CID 68525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).