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

C32H40ClN5O4S — CID 42799160

IUPAC3-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
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(OC)c(OC)c3)c3c(C(C)(C)C)nn(-c4ccccc4Cl)c32)CC1
InChIInChI=1S/C32H40ClN5O4S/c1-7-35-14-16-36(17-15-35)26(39)19-37-27(40)20-43-29(21-12-13-24(41-5)25(18-21)42-6)28-30(32(2,3)4)34-38(31(28)37)23-11-9-8-10-22(23)33/h8-13,18,29H,7,14-17,19-20H2,1-6H3
InChIKeyRCTMRQOXIUMFLF-UHFFFAOYSA-N
MW626.22 g/mol
LogP5.17
Rot. Bonds7

About 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

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 (PubChem CID 42799160) has the molecular formula C32H40ClN5O4S and a molecular weight of 626.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID42799160
Molecular FormulaC32H40ClN5O4S
Molecular Weight626.22 g/mol
Exact Mass625.25
IUPAC Name3-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
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(OC)c(OC)c3)c3c(C(C)(C)C)nn(-c4ccccc4Cl)c32)CC1
InChIInChI=1S/C32H40ClN5O4S/c1-7-35-14-16-36(17-15-35)26(39)19-37-27(40)20-43-29(21-12-13-24(41-5)25(18-21)42-6)28-30(32(2,3)4)34-38(31(28)37)23-11-9-8-10-22(23)33/h8-13,18,29H,7,14-17,19-20H2,1-6H3
InChIKeyRCTMRQOXIUMFLF-UHFFFAOYSA-N
XLogP5.17
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812287
(4R)-3-tert-butyl-1-(2-ethylphenyl)-4-(4-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98445260
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
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-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
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
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-(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
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)CN2C(=O)CSC(c3ccc(OC)c(OC)c3)c3c(C(C)(C)C)nn(-c4ccccc4Cl)c32)CC1.
What is the InChIKey of 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?
The InChIKey is RCTMRQOXIUMFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O4S/c1-7-35-14-16-36(17-15-35)26(39)19-37-27(40)20-43-29(21-12-13-24(41-5)25(18-21)42-6)28-30(32(2,3)4)34-38(31(28)37)23-11-9-8-10-22(23)33/h8-13,18,29H,7,14-17,19-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 626.22 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42799160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).