methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate

C16H17N3O3S — CID 135701666

IUPACmethyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2S[C@@H](C)C(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N3O3S/c1-8-12-13(10-4-6-11(7-5-10)16(21)22-3)23-9(2)15(20)17-14(12)19-18-8/h4-7,9,13H,1-3H3,(H2,17,18,19,20)/t9-,13-/m0/s1
InChIKeyREYIWUIXYUYTRR-ZANVPECISA-N
MW331.40 g/mol
LogP2.67
Rot. Bonds2

About methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate

methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate (PubChem CID 135701666) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
PubChem CID135701666
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2S[C@@H](C)C(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C16H17N3O3S/c1-8-12-13(10-4-6-11(7-5-10)16(21)22-3)23-9(2)15(20)17-14(12)19-18-8/h4-7,9,13H,1-3H3,(H2,17,18,19,20)/t9-,13-/m0/s1
InChIKeyREYIWUIXYUYTRR-ZANVPECISA-N
XLogP2.67
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate with MolForge

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Related Compounds

(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701552
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505479
(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701644
(4S,6S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701753
(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701542
4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 135701856
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390409
methyl 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 1359843
(4R)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818126
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate (CID 135701666) is methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2S[C@@H](C)C(=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate?
The InChIKey is REYIWUIXYUYTRR-ZANVPECISA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-8-12-13(10-4-6-11(7-5-10)16(21)22-3)23-9(2)15(20)17-14(12)19-18-8/h4-7,9,13H,1-3H3,(H2,17,18,19,20)/t9-,13-/m0/s1.
What are the key properties of methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate?
methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate is sourced from PubChem (CID 135701666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).