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

C30H38N4O4S — CID 98431076

IUPAC2-[(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
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cc(OC)ccc2OC)c2c(C(C)(C)C)nn(-c3cccc(C)c3)c21
InChIInChI=1S/C30H38N4O4S/c1-8-14-31-24(35)17-33-25(36)18-39-27(22-16-21(37-6)12-13-23(22)38-7)26-28(30(3,4)5)32-34(29(26)33)20-11-9-10-19(2)15-20/h9-13,15-16,27H,8,14,17-18H2,1-7H3,(H,31,35)/t27-/m1/s1
InChIKeyVWYZPWUGPFYAGH-HHHXNRCGSA-N
MW550.73 g/mol
LogP5.19
Rot. Bonds8

About 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

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 (PubChem CID 98431076) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98431076
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name2-[(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
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cc(OC)ccc2OC)c2c(C(C)(C)C)nn(-c3cccc(C)c3)c21
InChIInChI=1S/C30H38N4O4S/c1-8-14-31-24(35)17-33-25(36)18-39-27(22-16-21(37-6)12-13-23(22)38-7)26-28(30(3,4)5)32-34(29(26)33)20-11-9-10-19(2)15-20/h9-13,15-16,27H,8,14,17-18H2,1-7H3,(H,31,35)/t27-/m1/s1
InChIKeyVWYZPWUGPFYAGH-HHHXNRCGSA-N
XLogP5.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46135931
2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289233
(4S)-3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440698
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93305712
2-[(4S)-3-tert-butyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418915
2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812550
2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 98433560
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
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42814000
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812805
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812562
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 91635387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)CN1C(=O)CS[C@H](c2cc(OC)ccc2OC)c2c(C(C)(C)C)nn(-c3cccc(C)c3)c21.
What is the InChIKey of 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?
The InChIKey is VWYZPWUGPFYAGH-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-8-14-31-24(35)17-33-25(36)18-39-27(22-16-21(37-6)12-13-23(22)38-7)26-28(30(3,4)5)32-34(29(26)33)20-11-9-10-19(2)15-20/h9-13,15-16,27H,8,14,17-18H2,1-7H3,(H,31,35)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98431076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).