4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H15N7O2S — CID 135634941

IUPAC4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(O)cc1)SCC(=O)N2
InChIInChI=1S/C18H15N7O2S/c1-9-13-15(10-2-4-11(26)5-3-10)28-6-12(27)23-17(13)25(24-9)18-14-16(20-7-19-14)21-8-22-18/h2-5,7-8,15,26H,6H2,1H3,(H,23,27)(H,19,20,21,22)
InChIKeyDUIPNOULYZBMOF-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.33
Rot. Bonds2

About 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634941) has the molecular formula C18H15N7O2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634941
Molecular FormulaC18H15N7O2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(O)cc1)SCC(=O)N2
InChIInChI=1S/C18H15N7O2S/c1-9-13-15(10-2-4-11(26)5-3-10)28-6-12(27)23-17(13)25(24-9)18-14-16(20-7-19-14)21-8-22-18/h2-5,7-8,15,26H,6H2,1H3,(H,23,27)(H,19,20,21,22)
InChIKeyDUIPNOULYZBMOF-UHFFFAOYSA-N
XLogP2.33
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634941) is 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(O)cc1)SCC(=O)N2.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DUIPNOULYZBMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S/c1-9-13-15(10-2-4-11(26)5-3-10)28-6-12(27)23-17(13)25(24-9)18-14-16(20-7-19-14)21-8-22-18/h2-5,7-8,15,26H,6H2,1H3,(H,23,27)(H,19,20,21,22).
What are the key properties of 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 393.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).