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

C19H25N3O3S — CID 3650446

IUPAC4-(4-ethoxyphenyl)-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(OCC)cc1
InChIInChI=1S/C19H25N3O3S/c1-4-6-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-7-9-14(10-8-13)25-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyMJVWJPGHNOWDOG-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.71
Rot. Bonds6

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

4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 3650446) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID3650446
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name4-(4-ethoxyphenyl)-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(OCC)cc1
InChIInChI=1S/C19H25N3O3S/c1-4-6-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-7-9-14(10-8-13)25-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyMJVWJPGHNOWDOG-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-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 3650446) is 4-(4-ethoxyphenyl)-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-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(4-ethoxyphenyl)-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(OCC)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is MJVWJPGHNOWDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-6-12(3)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-7-9-14(10-8-13)25-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of 4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(4-ethoxyphenyl)-1-pentan-2-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-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 3650446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).