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

C19H23N3O3S — CID 2023972

IUPAC(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCC1
InChIInChI=1S/C19H23N3O3S/c1-2-25-14-10-6-5-9-13(14)17-16-18(20-15(23)11-26-17)22(21-19(16)24)12-7-3-4-8-12/h5-6,9-10,12,17H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyZGECIOBJMNIHPN-KRWDZBQOSA-N
MW373.48 g/mol
LogP3.46
Rot. Bonds4

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

(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 2023972) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID2023972
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCC1
InChIInChI=1S/C19H23N3O3S/c1-2-25-14-10-6-5-9-13(14)17-16-18(20-15(23)11-26-17)22(21-19(16)24)12-7-3-4-8-12/h5-6,9-10,12,17H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyZGECIOBJMNIHPN-KRWDZBQOSA-N
XLogP3.46
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 2023972) is (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCCC1.
What is the InChIKey of (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is ZGECIOBJMNIHPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-25-14-10-6-5-9-13(14)17-16-18(20-15(23)11-26-17)22(21-19(16)24)12-7-3-4-8-12/h5-6,9-10,12,17H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 373.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopentyl-4-(2-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 2023972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).