5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide

C22H22N2O4S3 — CID 11488345

IUPAC5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide
SMILESCC(=O)CSc1sc(C(C)=O)c(C)c1C(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C22H22N2O4S3/c1-10(25)9-29-21-16(11(2)17(31-21)12(3)26)19(28)24-20-14(8-23)13-6-22(4,5)7-15(27)18(13)30-20/h6-7,9H2,1-5H3,(H,24,28)
InChIKeyPOOFIBWWOQYYIX-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.28
Rot. Bonds6

About 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide

5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide (PubChem CID 11488345) has the molecular formula C22H22N2O4S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide
PubChem CID11488345
Molecular FormulaC22H22N2O4S3
Molecular Weight474.63 g/mol
Exact Mass474.07
IUPAC Name5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide
SMILESCC(=O)CSc1sc(C(C)=O)c(C)c1C(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C22H22N2O4S3/c1-10(25)9-29-21-16(11(2)17(31-21)12(3)26)19(28)24-20-14(8-23)13-6-22(4,5)7-15(27)18(13)30-20/h6-7,9H2,1-5H3,(H,24,28)
InChIKeyPOOFIBWWOQYYIX-UHFFFAOYSA-N
XLogP5.28
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide?
The IUPAC name of 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide (CID 11488345) is 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide is CC(=O)CSc1sc(C(C)=O)c(C)c1C(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide?
The InChIKey is POOFIBWWOQYYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S3/c1-10(25)9-29-21-16(11(2)17(31-21)12(3)26)19(28)24-20-14(8-23)13-6-22(4,5)7-15(27)18(13)30-20/h6-7,9H2,1-5H3,(H,24,28).
What are the key properties of 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide?
5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide is sourced from PubChem (CID 11488345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).