(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H16ClN3OS2 — CID 136910199

IUPAC(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccsc2)c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C22H16ClN3OS2/c23-16-8-6-14(7-9-16)20-19-21(15-10-11-28-12-15)29-13-18(27)24-22(19)26(25-20)17-4-2-1-3-5-17/h1-12,21H,13H2,(H,24,27)/t21-/m1/s1
InChIKeyNOGNGIIZJJUNSO-OAQYLSRUSA-N
MW437.98 g/mol
LogP6.03
Rot. Bonds3

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

(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136910199) has the molecular formula C22H16ClN3OS2 and a molecular weight of 437.98 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136910199
Molecular FormulaC22H16ClN3OS2
Molecular Weight437.98 g/mol
Exact Mass437.04
IUPAC Name(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccsc2)c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C22H16ClN3OS2/c23-16-8-6-14(7-9-16)20-19-21(15-10-11-28-12-15)29-13-18(27)24-22(19)26(25-20)17-4-2-1-3-5-17/h1-12,21H,13H2,(H,24,27)/t21-/m1/s1
InChIKeyNOGNGIIZJJUNSO-OAQYLSRUSA-N
XLogP6.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.98
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2900180
(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2047155
3-(4-chlorophenyl)-4-(4-methylphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620727
3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621033
3-(4-chlorophenyl)-4-(2-fluorophenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620734
(4S)-3-(4-chlorophenyl)-4-(3-fluorophenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136678953
(4S)-3-(4-chlorophenyl)-1-phenyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136678955
(4S)-3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909827
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
3-(4-chlorophenyl)-4-naphthalen-1-yl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620905
(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871418

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136910199) is (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@H](c2ccsc2)c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N1.
What is the InChIKey of (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NOGNGIIZJJUNSO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16ClN3OS2/c23-16-8-6-14(7-9-16)20-19-21(15-10-11-28-12-15)29-13-18(27)24-22(19)26(25-20)17-4-2-1-3-5-17/h1-12,21H,13H2,(H,24,27)/t21-/m1/s1.
What are the key properties of (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 437.98 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136910199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).