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

C17H19N3O3S2 — CID 97426691

IUPAC(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2cccc(O)c2)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C17H19N3O3S2/c21-12-3-1-2-10(8-12)15-14-16(18-13(22)9-25-15)20(19-17(14)23)11-4-6-24-7-5-11/h1-3,8,11,15,21H,4-7,9H2,(H,18,22)(H,19,23)/t15-/m0/s1
InChIKeyGKFFCLWBEMUEIQ-HNNXBMFYSA-N
MW377.49 g/mol
LogP2.72
Rot. Bonds2

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

(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426691) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426691
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2cccc(O)c2)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C17H19N3O3S2/c21-12-3-1-2-10(8-12)15-14-16(18-13(22)9-25-15)20(19-17(14)23)11-4-6-24-7-5-11/h1-3,8,11,15,21H,4-7,9H2,(H,18,22)(H,19,23)/t15-/m0/s1
InChIKeyGKFFCLWBEMUEIQ-HNNXBMFYSA-N
XLogP2.72
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426691) is (4S)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](c2cccc(O)c2)c2c(n(C3CCSCC3)[nH]c2=O)N1.
What is the InChIKey of (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is GKFFCLWBEMUEIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c21-12-3-1-2-10(8-12)15-14-16(18-13(22)9-25-15)20(19-17(14)23)11-4-6-24-7-5-11/h1-3,8,11,15,21H,4-7,9H2,(H,18,22)(H,19,23)/t15-/m0/s1.
What are the key properties of (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 377.49 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).