8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C31H33N5O2S2 — CID 42799121

IUPAC8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3cccs3)c3c(-c4ccccc4)nn(-c4cccc(C)c4)c32)CC1
InChIInChI=1S/C31H33N5O2S2/c1-3-33-14-16-34(17-15-33)26(37)20-35-27(38)21-40-30(25-13-8-18-39-25)28-29(23-10-5-4-6-11-23)32-36(31(28)35)24-12-7-9-22(2)19-24/h4-13,18-19,30H,3,14-17,20-21H2,1-2H3
InChIKeyCIGMKOLKGDDUCS-UHFFFAOYSA-N
MW571.77 g/mol
LogP5.24
Rot. Bonds6

About 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42799121) has the molecular formula C31H33N5O2S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42799121
Molecular FormulaC31H33N5O2S2
Molecular Weight571.77 g/mol
Exact Mass571.21
IUPAC Name8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCN1CCN(C(=O)CN2C(=O)CSC(c3cccs3)c3c(-c4ccccc4)nn(-c4cccc(C)c4)c32)CC1
InChIInChI=1S/C31H33N5O2S2/c1-3-33-14-16-34(17-15-33)26(37)20-35-27(38)21-40-30(25-13-8-18-39-25)28-29(23-10-5-4-6-11-23)32-36(31(28)35)24-12-7-9-22(2)19-24/h4-13,18-19,30H,3,14-17,20-21H2,1-2H3
InChIKeyCIGMKOLKGDDUCS-UHFFFAOYSA-N
XLogP5.24
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42812932
4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799105
2-[1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812311
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99676395
2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812340
2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83289464
(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98407284
N-(2-methoxyethyl)-2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83289465
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83272248
(4R)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98405765
(4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98405766

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42799121) is 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CCN1CCN(C(=O)CN2C(=O)CSC(c3cccs3)c3c(-c4ccccc4)nn(-c4cccc(C)c4)c32)CC1.
What is the InChIKey of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CIGMKOLKGDDUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S2/c1-3-33-14-16-34(17-15-33)26(37)20-35-27(38)21-40-30(25-13-8-18-39-25)28-29(23-10-5-4-6-11-23)32-36(31(28)35)24-12-7-9-22(2)19-24/h4-13,18-19,30H,3,14-17,20-21H2,1-2H3.
What are the key properties of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 571.77 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42799121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).