2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide

C31H31ClN4O2S — CID 71957090

IUPAC2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC(C)C)C(=O)CSC3c2ccccc2C)cc1
InChIInChI=1S/C31H31ClN4O2S/c1-19(2)33-26(37)17-35-27(38)18-39-30(25-8-6-5-7-21(25)4)28-29(22-11-13-23(32)14-12-22)34-36(31(28)35)24-15-9-20(3)10-16-24/h5-16,19,30H,17-18H2,1-4H3,(H,33,37)
InChIKeyLBBVOVLTVSYMPY-UHFFFAOYSA-N
MW559.14 g/mol
LogP6.50
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide

2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (PubChem CID 71957090) has the molecular formula C31H31ClN4O2S and a molecular weight of 559.14 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
PubChem CID71957090
Molecular FormulaC31H31ClN4O2S
Molecular Weight559.14 g/mol
Exact Mass558.19
IUPAC Name2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC(C)C)C(=O)CSC3c2ccccc2C)cc1
InChIInChI=1S/C31H31ClN4O2S/c1-19(2)33-26(37)17-35-27(38)18-39-30(25-8-6-5-7-21(25)4)28-29(22-11-13-23(32)14-12-22)34-36(31(28)35)24-15-9-20(3)10-16-24/h5-16,19,30H,17-18H2,1-4H3,(H,33,37)
InChIKeyLBBVOVLTVSYMPY-UHFFFAOYSA-N
XLogP6.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71957102
N-[(2S)-butan-2-yl]-2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377045
2-[(4R)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98424373
2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799068
N-[(4-fluorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46136976
2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 83278072
2-[(4R)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99686351
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
2-[1-(2,3-dimethylphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812336
2-[(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98441046
2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98441111
2-[(4S)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150758

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (CID 71957090) is 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC(C)C)C(=O)CSC3c2ccccc2C)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The InChIKey is LBBVOVLTVSYMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2S/c1-19(2)33-26(37)17-35-27(38)18-39-30(25-8-6-5-7-21(25)4)28-29(22-11-13-23(32)14-12-22)34-36(31(28)35)24-15-9-20(3)10-16-24/h5-16,19,30H,17-18H2,1-4H3,(H,33,37).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide has a molecular weight of 559.14 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71957090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).