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

C19H25N3O4S — CID 1243950

IUPAC(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O4S/c1-5-6-11(2)22-18-16(19(24)21-22)17(27-10-15(23)20-18)12-7-8-13(25-3)14(9-12)26-4/h7-9,11,17H,5-6,10H2,1-4H3,(H,20,23)(H,21,24)/t11-,17+/m0/s1
InChIKeyGFGQMUIWVXDHMW-APPDUMDISA-N
MW391.49 g/mol
LogP3.33
Rot. Bonds6

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

(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 1243950) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID1243950
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25N3O4S/c1-5-6-11(2)22-18-16(19(24)21-22)17(27-10-15(23)20-18)12-7-8-13(25-3)14(9-12)26-4/h7-9,11,17H,5-6,10H2,1-4H3,(H,20,23)(H,21,24)/t11-,17+/m0/s1
InChIKeyGFGQMUIWVXDHMW-APPDUMDISA-N
XLogP3.33
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3412886
4-(4-ethoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3650446
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701575
(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1398884
(4R)-4-(4-bromophenyl)-1-[(2R)-octan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2038500
4-(4-bromophenyl)-1-butan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4563230
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
(4R)-1-[(2R)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040884
(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040885
(4R)-4-(4-methoxyphenyl)-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1395780
4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 1243950) is (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(OC)c(OC)c1.
What is the InChIKey of (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is GFGQMUIWVXDHMW-APPDUMDISA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-5-6-11(2)22-18-16(19(24)21-22)17(27-10-15(23)20-18)12-7-8-13(25-3)14(9-12)26-4/h7-9,11,17H,5-6,10H2,1-4H3,(H,20,23)(H,21,24)/t11-,17+/m0/s1.
What are the key properties of (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 391.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 1243950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).