2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

C24H27ClN4O3S — CID 42812586

IUPAC2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)NCc1ccco1)C(=O)CSC2c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN4O3S/c1-24(2,3)22-20-21(15-7-5-8-16(25)11-15)33-14-19(31)29(23(20)28(4)27-22)13-18(30)26-12-17-9-6-10-32-17/h5-11,21H,12-14H2,1-4H3,(H,26,30)
InChIKeyKTNBEZSPBHOFGA-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.45
Rot. Bonds5

About 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 42812586) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID42812586
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)NCc1ccco1)C(=O)CSC2c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN4O3S/c1-24(2,3)22-20-21(15-7-5-8-16(25)11-15)33-14-19(31)29(23(20)28(4)27-22)13-18(30)26-12-17-9-6-10-32-17/h5-11,21H,12-14H2,1-4H3,(H,26,30)
InChIKeyKTNBEZSPBHOFGA-UHFFFAOYSA-N
XLogP4.45
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98439834
2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98161189
2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812560
3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812587
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)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98409969
2-[3-tert-butyl-1-methyl-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 42813874
2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98419365
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98161121
2-[3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 83276131
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 42812586) is 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is Cn1nc(C(C)(C)C)c2c1N(CC(=O)NCc1ccco1)C(=O)CSC2c1cccc(Cl)c1.
What is the InChIKey of 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KTNBEZSPBHOFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-24(2,3)22-20-21(15-7-5-8-16(25)11-15)33-14-19(31)29(23(20)28(4)27-22)13-18(30)26-12-17-9-6-10-32-17/h5-11,21H,12-14H2,1-4H3,(H,26,30).
What are the key properties of 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 487.03 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 42812586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).