(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H16ClN3O2S — CID 136667213

IUPAC(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2cccc(O)c2)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C19H16ClN3O2S/c20-14-6-4-12(5-7-14)10-23-19-16(9-21-23)18(26-11-17(25)22-19)13-2-1-3-15(24)8-13/h1-9,18,24H,10-11H2,(H,22,25)/t18-/m1/s1
InChIKeyXUGNKFPLSNMGTA-GOSISDBHSA-N
MW385.88 g/mol
LogP4.07
Rot. Bonds3

About (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136667213) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136667213
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2cccc(O)c2)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C19H16ClN3O2S/c20-14-6-4-12(5-7-14)10-23-19-16(9-21-23)18(26-11-17(25)22-19)13-2-1-3-15(24)8-13/h1-9,18,24H,10-11H2,(H,22,25)/t18-/m1/s1
InChIKeyXUGNKFPLSNMGTA-GOSISDBHSA-N
XLogP4.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136854148
4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135632410
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801
(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807467
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470
(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426691
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669917
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135932968
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136667213) is (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@H](c2cccc(O)c2)c2cnn(Cc3ccc(Cl)cc3)c2N1.
What is the InChIKey of (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XUGNKFPLSNMGTA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-14-6-4-12(5-7-14)10-23-19-16(9-21-23)18(26-11-17(25)22-19)13-2-1-3-15(24)8-13/h1-9,18,24H,10-11H2,(H,22,25)/t18-/m1/s1.
What are the key properties of (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 385.88 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136667213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).