2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C27H32N4O4S — CID 46135931

IUPAC2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(N)=O)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)c1
InChIInChI=1S/C27H32N4O4S/c1-16-8-7-9-17(12-16)31-26-23(25(29-31)27(2,3)4)24(36-15-22(33)30(26)14-21(28)32)19-13-18(34-5)10-11-20(19)35-6/h7-13,24H,14-15H2,1-6H3,(H2,28,32)
InChIKeyCXVFTYQRTYMZAM-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.15
Rot. Bonds6

About 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 46135931) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
PubChem CID46135931
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(N)=O)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)c1
InChIInChI=1S/C27H32N4O4S/c1-16-8-7-9-17(12-16)31-26-23(25(29-31)27(2,3)4)24(36-15-22(33)30(26)14-21(28)32)19-13-18(34-5)10-11-20(19)35-6/h7-13,24H,14-15H2,1-6H3,(H2,28,32)
InChIKeyCXVFTYQRTYMZAM-UHFFFAOYSA-N
XLogP4.15
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98431076
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
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-[3-tert-butyl-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812287
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-(furan-2-ylmethyl)acetamide
CID 42812561
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93304979
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
2-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799204
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
N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98376949

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The IUPAC name of 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) is 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.
What is the SMILES notation for 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The canonical SMILES for 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is COc1ccc(OC)c(C2SCC(=O)N(CC(N)=O)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)c1.
What is the InChIKey of 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The InChIKey is CXVFTYQRTYMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-16-8-7-9-17(12-16)31-26-23(25(29-31)27(2,3)4)24(36-15-22(33)30(26)14-21(28)32)19-13-18(34-5)10-11-20(19)35-6/h7-13,24H,14-15H2,1-6H3,(H2,28,32).
What are the key properties of 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 508.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 46135931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).