(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C15H17N3OS — CID 136871586

IUPAC(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc([C@@H]2SCC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C15H17N3OS/c1-3-10-4-6-11(7-5-10)14-13-9(2)17-18-15(13)16-12(19)8-20-14/h4-7,14H,3,8H2,1-2H3,(H2,16,17,18,19)/t14-/m0/s1
InChIKeyCEESSLSIQPZDDU-AWEZNQCLSA-N
MW287.39 g/mol
LogP3.06
Rot. Bonds2

About (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136871586) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID136871586
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc([C@@H]2SCC(=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C15H17N3OS/c1-3-10-4-6-11(7-5-10)14-13-9(2)17-18-15(13)16-12(19)8-20-14/h4-7,14H,3,8H2,1-2H3,(H2,16,17,18,19)/t14-/m0/s1
InChIKeyCEESSLSIQPZDDU-AWEZNQCLSA-N
XLogP3.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135594826
(4R)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818126
(4S)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818127
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807727
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871626
3-methyl-4-(3-phenoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135658408
(4R)-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807749
(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871591
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871605

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136871586) is (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is CCc1ccc([C@@H]2SCC(=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is CEESSLSIQPZDDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-3-10-4-6-11(7-5-10)14-13-9(2)17-18-15(13)16-12(19)8-20-14/h4-7,14H,3,8H2,1-2H3,(H2,16,17,18,19)/t14-/m0/s1.
What are the key properties of (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 287.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).