3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C16H19N3O4S — CID 135594854

IUPAC3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3n[nH]c(C)c32)c(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-8-12-15(24-7-11(20)17-16(12)19-18-8)9-5-6-10(21-2)14(23-4)13(9)22-3/h5-6,15H,7H2,1-4H3,(H2,17,18,19,20)
InChIKeyUBWRWFCQGWGEIG-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.52
Rot. Bonds4

About 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135594854) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135594854
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3n[nH]c(C)c32)c(OC)c1OC
InChIInChI=1S/C16H19N3O4S/c1-8-12-15(24-7-11(20)17-16(12)19-18-8)9-5-6-10(21-2)14(23-4)13(9)22-3/h5-6,15H,7H2,1-4H3,(H2,17,18,19,20)
InChIKeyUBWRWFCQGWGEIG-UHFFFAOYSA-N
XLogP2.52
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135594854) is 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3n[nH]c(C)c32)c(OC)c1OC.
What is the InChIKey of 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is UBWRWFCQGWGEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-8-12-15(24-7-11(20)17-16(12)19-18-8)9-5-6-10(21-2)14(23-4)13(9)22-3/h5-6,15H,7H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 349.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).