(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C17H17Cl2N3O2S2 — CID 97425766

IUPAC(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17Cl2N3O2S2/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyZRSDVGJTSQXKMW-OAHLLOKOSA-N
MW430.38 g/mol
LogP4.33
Rot. Bonds2

About (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97425766) has the molecular formula C17H17Cl2N3O2S2 and a molecular weight of 430.38 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97425766
Molecular FormulaC17H17Cl2N3O2S2
Molecular Weight430.38 g/mol
Exact Mass429.01
IUPAC Name(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17Cl2N3O2S2/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyZRSDVGJTSQXKMW-OAHLLOKOSA-N
XLogP4.33
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97425766) is (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCSCC3)[nH]c2=O)N1.
What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ZRSDVGJTSQXKMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S2/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 430.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97425766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).