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

C15H17N3O3S2 — CID 136669788

IUPACethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccsc1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-12(20)6-18-15-13(9(2)17-18)14(10-4-5-22-7-10)23-8-11(19)16-15/h4-5,7,14H,3,6,8H2,1-2H3,(H,16,19)/t14-/m1/s1
InChIKeyGUHFUBUKXXIYTB-CQSZACIVSA-N
MW351.45 g/mol
LogP2.59
Rot. Bonds4

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

ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (PubChem CID 136669788) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
PubChem CID136669788
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccsc1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-12(20)6-18-15-13(9(2)17-18)14(10-4-5-22-7-10)23-8-11(19)16-15/h4-5,7,14H,3,6,8H2,1-2H3,(H,16,19)/t14-/m1/s1
InChIKeyGUHFUBUKXXIYTB-CQSZACIVSA-N
XLogP2.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
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-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669844
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
CID 136854144
ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666
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
ethyl 2-[4-(3-methoxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccsc1.
What is the InChIKey of ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The InChIKey is GUHFUBUKXXIYTB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-21-12(20)6-18-15-13(9(2)17-18)14(10-4-5-22-7-10)23-8-11(19)16-15/h4-5,7,14H,3,6,8H2,1-2H3,(H,16,19)/t14-/m1/s1.
What are the key properties of ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is sourced from PubChem (CID 136669788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).