methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate

C23H23N3O3S — CID 135546830

IUPACmethyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-4-15-5-11-18(12-6-15)26-22-20(14(2)25-26)21(30-13-19(27)24-22)16-7-9-17(10-8-16)23(28)29-3/h5-12,21H,4,13H2,1-3H3,(H,24,27)
InChIKeyKWJWHGRNVNHBKB-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.30
Rot. Bonds4

About methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate

methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate (PubChem CID 135546830) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
PubChem CID135546830
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Namemethyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-4-15-5-11-18(12-6-15)26-22-20(14(2)25-26)21(30-13-19(27)24-22)16-7-9-17(10-8-16)23(28)29-3/h5-12,21H,4,13H2,1-3H3,(H,24,27)
InChIKeyKWJWHGRNVNHBKB-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate (CID 135546830) is methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate is CCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
The InChIKey is KWJWHGRNVNHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-4-15-5-11-18(12-6-15)26-22-20(14(2)25-26)21(30-13-19(27)24-22)16-7-9-17(10-8-16)23(28)29-3/h5-12,21H,4,13H2,1-3H3,(H,24,27).
What are the key properties of methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate?
methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate has a molecular weight of 421.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate is sourced from PubChem (CID 135546830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).