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

C32H33ClN4O4S — CID 83277360

IUPAC2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cc(OC)ccc2OC)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C32H33ClN4O4S/c1-5-16-34-27(38)18-36-28(39)19-42-31(25-17-24(40-3)14-15-26(25)41-4)29-30(21-8-10-22(33)11-9-21)35-37(32(29)36)23-12-6-20(2)7-13-23/h6-15,17,31H,5,16,18-19H2,1-4H3,(H,34,38)
InChIKeyMKTQSTCBOGQBGS-UHFFFAOYSA-N
MW605.16 g/mol
LogP6.21
Rot. Bonds9

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

2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 83277360) has the molecular formula C32H33ClN4O4S and a molecular weight of 605.16 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID83277360
Molecular FormulaC32H33ClN4O4S
Molecular Weight605.16 g/mol
Exact Mass604.19
IUPAC Name2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cc(OC)ccc2OC)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C32H33ClN4O4S/c1-5-16-34-27(38)18-36-28(39)19-42-31(25-17-24(40-3)14-15-26(25)41-4)29-30(21-8-10-22(33)11-9-21)35-37(32(29)36)23-12-6-20(2)7-13-23/h6-15,17,31H,5,16,18-19H2,1-4H3,(H,34,38)
InChIKeyMKTQSTCBOGQBGS-UHFFFAOYSA-N
XLogP6.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 99686338
2-[4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 46136838
(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
ethyl 2-[4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetate
CID 42812285
2-[4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812726
2-[(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98431076
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-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98418907
2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98410498
2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98438560
2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812631

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 83277360) is 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CSC(c2cc(OC)ccc2OC)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(C)cc3)c21.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is MKTQSTCBOGQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O4S/c1-5-16-34-27(38)18-36-28(39)19-42-31(25-17-24(40-3)14-15-26(25)41-4)29-30(21-8-10-22(33)11-9-21)35-37(32(29)36)23-12-6-20(2)7-13-23/h6-15,17,31H,5,16,18-19H2,1-4H3,(H,34,38).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 605.16 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 83277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).