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

C17H17F2N3O3S — CID 136669844

IUPACethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1cccc(F)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-3-25-13(24)7-22-17-14(9(2)21-22)16(26-8-12(23)20-17)10-5-4-6-11(18)15(10)19/h4-6,16H,3,7-8H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyMNHGLRIVWGIOMC-MRXNPFEDSA-N
MW381.40 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (PubChem CID 136669844) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
PubChem CID136669844
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1cccc(F)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-3-25-13(24)7-22-17-14(9(2)21-22)16(26-8-12(23)20-17)10-5-4-6-11(18)15(10)19/h4-6,16H,3,7-8H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyMNHGLRIVWGIOMC-MRXNPFEDSA-N
XLogP2.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 135635412
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-(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
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
(4S)-4-(2,3-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807320
ethyl 2-[(4S)-4-(2-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136800404
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669694
ethyl 2-[4-(3-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632835
ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1cccc(F)c1F.
What is the InChIKey of ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The InChIKey is MNHGLRIVWGIOMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-3-25-13(24)7-22-17-14(9(2)21-22)16(26-8-12(23)20-17)10-5-4-6-11(18)15(10)19/h4-6,16H,3,7-8H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate has a molecular weight of 381.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is sourced from PubChem (CID 136669844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).