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

C26H28ClN3O5S — CID 42812287

IUPAC2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCOc1ccc(C2SCC(=O)N(CC(=O)O)c3c2c(C(C)(C)C)nn3-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C26H28ClN3O5S/c1-26(2,3)24-22-23(15-9-10-18(34-4)19(11-15)35-5)36-14-20(31)29(13-21(32)33)25(22)30(28-24)17-8-6-7-16(27)12-17/h6-12,23H,13-14H2,1-5H3,(H,32,33)
InChIKeyMXAGZTHIUXRQQM-UHFFFAOYSA-N
MW530.05 g/mol
LogP5.09
Rot. Bonds6

About 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

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 (PubChem CID 42812287) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
PubChem CID42812287
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCOc1ccc(C2SCC(=O)N(CC(=O)O)c3c2c(C(C)(C)C)nn3-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C26H28ClN3O5S/c1-26(2,3)24-22-23(15-9-10-18(34-4)19(11-15)35-5)36-14-20(31)29(13-21(32)33)25(22)30(28-24)17-8-6-7-16(27)12-17/h6-12,23H,13-14H2,1-5H3,(H,32,33)
InChIKeyMXAGZTHIUXRQQM-UHFFFAOYSA-N
XLogP5.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799162
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
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
N-butan-2-yl-2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273043
3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799160
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-4-(2,5-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46135931
(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
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
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2SCC(=O)N(CC(=O)O)c3c2c(C(C)(C)C)nn3-c2cccc(Cl)c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is MXAGZTHIUXRQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-26(2,3)24-22-23(15-9-10-18(34-4)19(11-15)35-5)36-14-20(31)29(13-21(32)33)25(22)30(28-24)17-8-6-7-16(27)12-17/h6-12,23H,13-14H2,1-5H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 530.05 g/mol, XLogP of 5.09, 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-1-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is sourced from PubChem (CID 42812287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).