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

C19H25N3O3S — CID 665396

IUPAC4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC
InChIInChI=1S/C19H25N3O3S/c1-4-12(5-2)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-7-8-10-14(13)25-6-3/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyKBNCACLVDAJWBN-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.71
Rot. Bonds6

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

4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 665396) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID665396
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC
InChIInChI=1S/C19H25N3O3S/c1-4-12(5-2)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-7-8-10-14(13)25-6-3/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyKBNCACLVDAJWBN-UHFFFAOYSA-N
XLogP3.71
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 665396) is 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC.
What is the InChIKey of 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is KBNCACLVDAJWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-12(5-2)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-7-8-10-14(13)25-6-3/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 375.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 665396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).