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

C23H29ClN4O2S — CID 42812587

IUPAC3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCCC1)C(=O)CSC2c1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O2S/c1-23(2,3)21-19-20(15-8-7-9-16(24)12-15)31-14-18(30)28(22(19)26(4)25-21)13-17(29)27-10-5-6-11-27/h7-9,12,20H,5-6,10-11,13-14H2,1-4H3
InChIKeyXPDAEAGEIFWIIG-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.16
Rot. Bonds3

About 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

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 (PubChem CID 42812587) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42812587
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC Name3-tert-butyl-4-(3-chlorophenyl)-1-methyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCCC1)C(=O)CSC2c1cccc(Cl)c1
InChIInChI=1S/C23H29ClN4O2S/c1-23(2,3)21-19-20(15-8-7-9-16(24)12-15)31-14-18(30)28(22(19)26(4)25-21)13-17(29)27-10-5-6-11-27/h7-9,12,20H,5-6,10-11,13-14H2,1-4H3
InChIKeyXPDAEAGEIFWIIG-UHFFFAOYSA-N
XLogP4.16
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83279704
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 46136886
(4S)-3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440626
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
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-methyl-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813862
(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305250
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
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
3-tert-butyl-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812800
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98462418
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C(C)(C)C)c2c1N(CC(=O)N1CCCC1)C(=O)CSC2c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is XPDAEAGEIFWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-23(2,3)21-19-20(15-8-7-9-16(24)12-15)31-14-18(30)28(22(19)26(4)25-21)13-17(29)27-10-5-6-11-27/h7-9,12,20H,5-6,10-11,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 461.03 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42812587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).