4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C32H32N4O3S — CID 42813940

IUPAC4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCCC2)c2c1c(-c1ccccc1)nn2-c1ccccc1C
InChIInChI=1S/C32H32N4O3S/c1-22-12-6-8-16-25(22)36-32-29(30(33-36)23-13-4-3-5-14-23)31(24-15-7-9-17-26(24)39-2)40-21-28(38)35(32)20-27(37)34-18-10-11-19-34/h3-9,12-17,31H,10-11,18-21H2,1-2H3
InChIKeyMDMPPALLGRRBHX-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.65
Rot. Bonds6

About 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42813940) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42813940
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccccc1C1SCC(=O)N(CC(=O)N2CCCC2)c2c1c(-c1ccccc1)nn2-c1ccccc1C
InChIInChI=1S/C32H32N4O3S/c1-22-12-6-8-16-25(22)36-32-29(30(33-36)23-13-4-3-5-14-23)31(24-15-7-9-17-26(24)39-2)40-21-28(38)35(32)20-27(37)34-18-10-11-19-34/h3-9,12-17,31H,10-11,18-21H2,1-2H3
InChIKeyMDMPPALLGRRBHX-UHFFFAOYSA-N
XLogP5.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799073
2-[1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812332
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273196
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98421500
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99674053
(4R)-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98409994
4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83275474
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
(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98405765
(4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98405766
(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98413016

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42813940) is 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccccc1C1SCC(=O)N(CC(=O)N2CCCC2)c2c1c(-c1ccccc1)nn2-c1ccccc1C.
What is the InChIKey of 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MDMPPALLGRRBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-22-12-6-8-16-25(22)36-32-29(30(33-36)23-13-4-3-5-14-23)31(24-15-7-9-17-26(24)39-2)40-21-28(38)35(32)20-27(37)34-18-10-11-19-34/h3-9,12-17,31H,10-11,18-21H2,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 552.70 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42813940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).