6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H20ClN3O2S — CID 135719473

IUPAC6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SC(c3ccc(Cl)cc3)C(=O)Nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-12-17-18(13-6-10-16(27-3)11-7-13)28-19(14-4-8-15(22)9-5-14)21(26)23-20(17)25(2)24-12/h4-11,18-19H,1-3H3,(H,23,26)
InChIKeyYUIJFSQAGIPJOE-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.91
Rot. Bonds3

About 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135719473) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135719473
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SC(c3ccc(Cl)cc3)C(=O)Nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-12-17-18(13-6-10-16(27-3)11-7-13)28-19(14-4-8-15(22)9-5-14)21(26)23-20(17)25(2)24-12/h4-11,18-19H,1-3H3,(H,23,26)
InChIKeyYUIJFSQAGIPJOE-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135799706
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049
(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669758
(4R)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669757
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701974
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135656045
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
CID 136854144
4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135616609

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135719473) is 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SC(c3ccc(Cl)cc3)C(=O)Nc3c2c(C)nn3C)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YUIJFSQAGIPJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-17-18(13-6-10-16(27-3)11-7-13)28-19(14-4-8-15(22)9-5-14)21(26)23-20(17)25(2)24-12/h4-11,18-19H,1-3H3,(H,23,26).
What are the key properties of 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 413.93 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135719473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).