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

C18H21N3O4S — CID 97264293

IUPAC(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O4S/c1-25-13-8-10(6-7-12(13)22)16-15-17(19-14(23)9-26-16)21(20-18(15)24)11-4-2-3-5-11/h6-8,11,16,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyQGLNMMDMOGPCGF-INIZCTEOSA-N
MW375.45 g/mol
LogP2.78
Rot. Bonds3

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

(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97264293) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97264293
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O4S/c1-25-13-8-10(6-7-12(13)22)16-15-17(19-14(23)9-26-16)21(20-18(15)24)11-4-2-3-5-11/h6-8,11,16,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyQGLNMMDMOGPCGF-INIZCTEOSA-N
XLogP2.78
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266955
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426585
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828692
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
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426703
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(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
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
4-[(4S)-1-cycloheptyl-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 96558177

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97264293) is (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O.
What is the InChIKey of (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is QGLNMMDMOGPCGF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-13-8-10(6-7-12(13)22)16-15-17(19-14(23)9-26-16)21(20-18(15)24)11-4-2-3-5-11/h6-8,11,16,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1.
What are the key properties of (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 375.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97264293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).