(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C21H23N5O3S2 — CID 97426314

IUPAC(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc1
InChIInChI=1S/C21H23N5O3S2/c1-29-14-4-2-12(3-5-14)18-15(10-22-24-18)19-17-20(23-16(27)11-31-19)26(25-21(17)28)13-6-8-30-9-7-13/h2-5,10,13,19H,6-9,11H2,1H3,(H,22,24)(H,23,27)(H,25,28)/t19-/m1/s1
InChIKeyNTGMIFSLKLRDCS-LJQANCHMSA-N
MW457.58 g/mol
LogP3.42
Rot. Bonds4

About (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426314) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426314
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc1
InChIInChI=1S/C21H23N5O3S2/c1-29-14-4-2-12(3-5-14)18-15(10-22-24-18)19-17-20(23-16(27)11-31-19)26(25-21(17)28)13-6-8-30-9-7-13/h2-5,10,13,19H,6-9,11H2,1H3,(H,22,24)(H,23,27)(H,25,28)/t19-/m1/s1
InChIKeyNTGMIFSLKLRDCS-LJQANCHMSA-N
XLogP3.42
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425695
(4S)-4-(2,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425819
4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430
(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
4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828335
(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425766
4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828910
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
4-(3-chlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828397
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426691
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426314) is (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc1.
What is the InChIKey of (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is NTGMIFSLKLRDCS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-29-14-4-2-12(3-5-14)18-15(10-22-24-18)19-17-20(23-16(27)11-31-19)26(25-21(17)28)13-6-8-30-9-7-13/h2-5,10,13,19H,6-9,11H2,1H3,(H,22,24)(H,23,27)(H,25,28)/t19-/m1/s1.
What are the key properties of (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 457.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).