4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid

C22H21N3O3S — CID 135701856

IUPAC4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-12-4-10-17(11-5-12)25-20-18(13(2)24-25)19(29-14(3)21(26)23-20)15-6-8-16(9-7-15)22(27)28/h4-11,14,19H,1-3H3,(H,23,26)(H,27,28)/t14-,19+/m1/s1
InChIKeySXESTPXLIUGUAD-KUHUBIRLSA-N
MW407.50 g/mol
LogP4.35
Rot. Bonds3

About 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid

4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid (PubChem CID 135701856) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
PubChem CID135701856
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-12-4-10-17(11-5-12)25-20-18(13(2)24-25)19(29-14(3)21(26)23-20)15-6-8-16(9-7-15)22(27)28/h4-11,14,19H,1-3H3,(H,23,26)(H,27,28)/t14-,19+/m1/s1
InChIKeySXESTPXLIUGUAD-KUHUBIRLSA-N
XLogP4.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4R,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 135959132
2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 135505545
(4S,6R)-4-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701839
(4S,6S)-4-(3-hydroxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701849
4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701974
(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701985
(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701919
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid (CID 135701856) is 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid is Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](C)S[C@H]3c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid?
The InChIKey is SXESTPXLIUGUAD-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-4-10-17(11-5-12)25-20-18(13(2)24-25)19(29-14(3)21(26)23-20)15-6-8-16(9-7-15)22(27)28/h4-11,14,19H,1-3H3,(H,23,26)(H,27,28)/t14-,19+/m1/s1.
What are the key properties of 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid?
4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid has a molecular weight of 407.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid is sourced from PubChem (CID 135701856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).