4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C18H23N3O3S — CID 3412886

IUPAC4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-5-11(2)21-17-15(18(23)20-21)16(25-10-14(22)19-17)12-6-8-13(24-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKZVUTSACBISHOV-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.32
Rot. Bonds5

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

4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3412886) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3412886
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-5-11(2)21-17-15(18(23)20-21)16(25-10-14(22)19-17)12-6-8-13(24-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKZVUTSACBISHOV-UHFFFAOYSA-N
XLogP3.32
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3412886) is 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is KZVUTSACBISHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-5-11(2)21-17-15(18(23)20-21)16(25-10-14(22)19-17)12-6-8-13(24-3)9-7-12/h6-9,11,16H,4-5,10H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 361.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3412886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).