4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H17N3O4S — CID 135653892

IUPAC4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3[nH]ncc32)c(OC)c1OC
InChIInChI=1S/C15H17N3O4S/c1-20-10-5-4-8(12(21-2)13(10)22-3)14-9-6-16-18-15(9)17-11(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyNCRRTMSMQCLYJM-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.21
Rot. Bonds4

About 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135653892) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135653892
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3[nH]ncc32)c(OC)c1OC
InChIInChI=1S/C15H17N3O4S/c1-20-10-5-4-8(12(21-2)13(10)22-3)14-9-6-16-18-15(9)17-11(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyNCRRTMSMQCLYJM-UHFFFAOYSA-N
XLogP2.21
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135653892) is 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3[nH]ncc32)c(OC)c1OC.
What is the InChIKey of 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NCRRTMSMQCLYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-20-10-5-4-8(12(21-2)13(10)22-3)14-9-6-16-18-15(9)17-11(19)7-23-14/h4-6,14H,7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 335.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).