4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H18ClN3OS — CID 135546833

IUPAC4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)CSC3c2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3OS/c1-12-6-5-7-14(10-12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)15-8-3-4-9-16(15)21/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyCSSBLUOTBDDFPB-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.92
Rot. Bonds2

About 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546833) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546833
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)CSC3c2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3OS/c1-12-6-5-7-14(10-12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)15-8-3-4-9-16(15)21/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyCSSBLUOTBDDFPB-UHFFFAOYSA-N
XLogP4.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546833) is 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cccc(-n2nc(C)c3c2NC(=O)CSC3c2ccccc2Cl)c1.
What is the InChIKey of 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CSSBLUOTBDDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-12-6-5-7-14(10-12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)15-8-3-4-9-16(15)21/h3-10,19H,11H2,1-2H3,(H,22,25).
What are the key properties of 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 383.90 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).