4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

C20H23N3O4S — CID 96558177

IUPAC4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESO=C1CS[C@@H](c2ccc(C(=O)O)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H23N3O4S/c24-15-11-28-17(12-7-9-13(10-8-12)20(26)27)16-18(21-15)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyKXGKZFBQOAVYSF-KRWDZBQOSA-N
MW401.49 g/mol
LogP3.54
Rot. Bonds3

About 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid (PubChem CID 96558177) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
PubChem CID96558177
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESO=C1CS[C@@H](c2ccc(C(=O)O)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H23N3O4S/c24-15-11-28-17(12-7-9-13(10-8-12)20(26)27)16-18(21-15)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
InChIKeyKXGKZFBQOAVYSF-KRWDZBQOSA-N
XLogP3.54
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid with MolForge

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Related Compounds

1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 97426447
(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96556683
1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4027101
(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266955
(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96557095
(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608
(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264293
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264632

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid (CID 96558177) is 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid is O=C1CS[C@@H](c2ccc(C(=O)O)cc2)c2c(n(C3CCCCCC3)[nH]c2=O)N1.
What is the InChIKey of 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
The InChIKey is KXGKZFBQOAVYSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-15-11-28-17(12-7-9-13(10-8-12)20(26)27)16-18(21-15)23(22-19(16)25)14-5-3-1-2-4-6-14/h7-10,14,17H,1-6,11H2,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid?
4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid is sourced from PubChem (CID 96558177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).