4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C14H13Cl2N3OS — CID 135554126

IUPAC4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2
InChIInChI=1S/C14H13Cl2N3OS/c1-7-12-13(9-4-3-8(15)5-10(9)16)21-6-11(20)17-14(12)19(2)18-7/h3-5,13H,6H2,1-2H3,(H,17,20)
InChIKeyLICVOMVNZWXNST-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.81
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135554126) has the molecular formula C14H13Cl2N3OS and a molecular weight of 342.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135554126
Molecular FormulaC14H13Cl2N3OS
Molecular Weight342.25 g/mol
Exact Mass341.02
IUPAC Name4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2
InChIInChI=1S/C14H13Cl2N3OS/c1-7-12-13(9-4-3-8(15)5-10(9)16)21-6-11(20)17-14(12)19(2)18-7/h3-5,13H,6H2,1-2H3,(H,17,20)
InChIKeyLICVOMVNZWXNST-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135554126) is 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LICVOMVNZWXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3OS/c1-7-12-13(9-4-3-8(15)5-10(9)16)21-6-11(20)17-14(12)19(2)18-7/h3-5,13H,6H2,1-2H3,(H,17,20).
What are the key properties of 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 342.25 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135554126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).