ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

C18H21N3O4S — CID 135635412

IUPACethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccccc1OC
InChIInChI=1S/C18H21N3O4S/c1-4-25-15(23)9-21-18-16(11(2)20-21)17(26-10-14(22)19-18)12-7-5-6-8-13(12)24-3/h5-8,17H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyAITMAUDCVOZEOE-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.54
Rot. Bonds5

About ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (PubChem CID 135635412) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
PubChem CID135635412
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccccc1OC
InChIInChI=1S/C18H21N3O4S/c1-4-25-15(23)9-21-18-16(11(2)20-21)17(26-10-14(22)19-18)12-7-5-6-8-13(12)24-3/h5-8,17H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyAITMAUDCVOZEOE-UHFFFAOYSA-N
XLogP2.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(4R)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854204
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854205
ethyl 2-[(4S)-4-(2-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136800404
ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669844
ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 135635497
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801
ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669788
ethyl 2-[(4R)-3-methyl-4-(1-methylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669564
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
ethyl 2-[3-methyl-6-oxo-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632933
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807101
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (CID 135635412) is ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccccc1OC.
What is the InChIKey of ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The InChIKey is AITMAUDCVOZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-25-15(23)9-21-18-16(11(2)20-21)17(26-10-14(22)19-18)12-7-5-6-8-13(12)24-3/h5-8,17H,4,9-10H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is sourced from PubChem (CID 135635412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).