(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C18H18N4O2S — CID 96558829

IUPAC(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc2ncccc2c1
InChIInChI=1S/C18H18N4O2S/c1-10(2)22-17-15(18(24)21-22)16(25-9-14(23)20-17)12-5-6-13-11(8-12)4-3-7-19-13/h3-8,10,16H,9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyHAIDJXUGJKCYLK-INIZCTEOSA-N
MW354.44 g/mol
LogP3.08
Rot. Bonds2

About (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96558829) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96558829
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc2ncccc2c1
InChIInChI=1S/C18H18N4O2S/c1-10(2)22-17-15(18(24)21-22)16(25-9-14(23)20-17)12-5-6-13-11(8-12)4-3-7-19-13/h3-8,10,16H,9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyHAIDJXUGJKCYLK-INIZCTEOSA-N
XLogP3.08
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632472
(4S)-4-(4-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933928
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3712204
(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266022
(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558460
(4S)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265282
(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388593
(4R)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388594
4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71703450
(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
4-(4-bromophenyl)-1-butan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4563230
4-[4-(dimethylamino)phenyl]-1-pentan-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3628811

Frequently Asked Questions

What is the IUPAC name of (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96558829) is (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@H]2c1ccc2ncccc2c1.
What is the InChIKey of (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is HAIDJXUGJKCYLK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-10(2)22-17-15(18(24)21-22)16(25-9-14(23)20-17)12-5-6-13-11(8-12)4-3-7-19-13/h3-8,10,16H,9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 354.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).