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

C13H12ClN3OS — CID 136917250

IUPAC(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1Cl)SCC(=O)N2
InChIInChI=1S/C13H12ClN3OS/c1-7-11-12(8-4-2-3-5-9(8)14)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18)/t12-/m0/s1
InChIKeyCDANIADDRCFXFS-LBPRGKRZSA-N
MW293.78 g/mol
LogP3.15
Rot. Bonds1

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

(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136917250) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID136917250
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1Cl)SCC(=O)N2
InChIInChI=1S/C13H12ClN3OS/c1-7-11-12(8-4-2-3-5-9(8)14)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18)/t12-/m0/s1
InChIKeyCDANIADDRCFXFS-LBPRGKRZSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871591
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
(4R)-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136910290
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
3-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135634549
(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871586
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871605
3-methyl-4-(3-phenoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135658408
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136917250) is (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@H](c1ccccc1Cl)SCC(=O)N2.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is CDANIADDRCFXFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-7-11-12(8-4-2-3-5-9(8)14)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18)/t12-/m0/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 293.78 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136917250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).