3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H17N3OS2 — CID 135823711

IUPAC3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccsc2)cc1
InChIInChI=1S/C18H17N3OS2/c1-11-3-5-14(6-4-11)21-18-16(12(2)20-21)17(13-7-8-23-9-13)24-10-15(22)19-18/h3-9,17H,10H2,1-2H3,(H,19,22)
InChIKeyIYLOXJSZLWGDEH-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.33
Rot. Bonds2

About 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823711) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823711
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccsc2)cc1
InChIInChI=1S/C18H17N3OS2/c1-11-3-5-14(6-4-11)21-18-16(12(2)20-21)17(13-7-8-23-9-13)24-10-15(22)19-18/h3-9,17H,10H2,1-2H3,(H,19,22)
InChIKeyIYLOXJSZLWGDEH-UHFFFAOYSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823711) is 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccsc2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is IYLOXJSZLWGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-11-3-5-14(6-4-11)21-18-16(12(2)20-21)17(13-7-8-23-9-13)24-10-15(22)19-18/h3-9,17H,10H2,1-2H3,(H,19,22).
What are the key properties of 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 355.49 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).