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

C19H19N3OS2 — CID 136871564

IUPAC(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccs2)cc1
InChIInChI=1S/C19H19N3OS2/c1-3-13-6-8-14(9-7-13)22-19-17(12(2)21-22)18(15-5-4-10-24-15)25-11-16(23)20-19/h4-10,18H,3,11H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyQZUZUPHLPWBFQM-GOSISDBHSA-N
MW369.52 g/mol
LogP4.58
Rot. Bonds3

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

(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136871564) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136871564
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccs2)cc1
InChIInChI=1S/C19H19N3OS2/c1-3-13-6-8-14(9-7-13)22-19-17(12(2)21-22)18(15-5-4-10-24-15)25-11-16(23)20-19/h4-10,18H,3,11H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyQZUZUPHLPWBFQM-GOSISDBHSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887947
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224
(4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898346
1-(4-chlorophenyl)-3-methyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135653516
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658174
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807564
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136871564) is (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccs2)cc1.
What is the InChIKey of (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QZUZUPHLPWBFQM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-3-13-6-8-14(9-7-13)22-19-17(12(2)21-22)18(15-5-4-10-24-15)25-11-16(23)20-19/h4-10,18H,3,11H2,1-2H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 369.52 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).