(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H24ClN3O2S — CID 1397384

IUPAC(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(Cl)cc1)SCC(=O)N2
InChIInChI=1S/C20H24ClN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25)/t15-,18-/m0/s1
InChIKeyQIRBGZKVSKCRII-YJBOKZPZSA-N
MW405.95 g/mol
LogP4.75
Rot. Bonds2

About (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 1397384) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID1397384
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(Cl)cc1)SCC(=O)N2
InChIInChI=1S/C20H24ClN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25)/t15-,18-/m0/s1
InChIKeyQIRBGZKVSKCRII-YJBOKZPZSA-N
XLogP4.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 3647888
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1405606
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1405604
4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 97426447
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669728
1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 3873061
1-(1,1-dioxothiolan-3-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634137
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
CID 136854144
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669748
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
1-(4-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823668
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trifluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426783

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 1397384) is (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@H](c1ccc(Cl)cc1)SCC(=O)N2.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QIRBGZKVSKCRII-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-12-17-18(13-4-6-14(21)7-5-13)27-11-16(25)22-19(17)24(23-12)15-8-9-26-20(2,3)10-15/h4-7,15,18H,8-11H2,1-3H3,(H,22,25)/t15-,18-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 405.95 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 1397384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).