N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide

C21H23N3O4S2 — CID 142075395

IUPACN-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide
SMILESCC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)Nc1onc(C)c1C
InChIInChI=1S/C21H23N3O4S2/c1-10-7-11(2)18(16(8-10)15(6)25)22-20(26)19-17(9-12(3)29-19)30(27)24-21-13(4)14(5)23-28-21/h7-9,24H,1-6H3,(H,22,26)
InChIKeyZKXXAAKOJKZCNN-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.87
Rot. Bonds6

About N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide

N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide (PubChem CID 142075395) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide
PubChem CID142075395
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide
SMILESCC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)Nc1onc(C)c1C
InChIInChI=1S/C21H23N3O4S2/c1-10-7-11(2)18(16(8-10)15(6)25)22-20(26)19-17(9-12(3)29-19)30(27)24-21-13(4)14(5)23-28-21/h7-9,24H,1-6H3,(H,22,26)
InChIKeyZKXXAAKOJKZCNN-UHFFFAOYSA-N
XLogP4.87
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide (CID 142075395) is N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide is CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)Nc1onc(C)c1C.
What is the InChIKey of N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide?
The InChIKey is ZKXXAAKOJKZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-10-7-11(2)18(16(8-10)15(6)25)22-20(26)19-17(9-12(3)29-19)30(27)24-21-13(4)14(5)23-28-21/h7-9,24H,1-6H3,(H,22,26).
What are the key properties of N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide?
N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfinamoyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 142075395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).