(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C27H32N4O3S2 — CID 93289135

IUPAC(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@H]3c2cccs2)cc1
InChIInChI=1S/C27H32N4O3S2/c1-27(2,3)25-23-24(20-8-7-15-35-20)36-17-22(33)30(16-21(32)29-13-5-6-14-29)26(23)31(28-25)18-9-11-19(34-4)12-10-18/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3/t24-/m0/s1
InChIKeyZVCIEQMSGYMMEZ-DEOSSOPVSA-N
MW524.71 g/mol
LogP5.03
Rot. Bonds5

About (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 93289135) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID93289135
Molecular FormulaC27H32N4O3S2
Molecular Weight524.71 g/mol
Exact Mass524.19
IUPAC Name(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@H]3c2cccs2)cc1
InChIInChI=1S/C27H32N4O3S2/c1-27(2,3)25-23-24(20-8-7-15-35-20)36-17-22(33)30(16-21(32)29-13-5-6-14-29)26(23)31(28-25)18-9-11-19(34-4)12-10-18/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3/t24-/m0/s1
InChIKeyZVCIEQMSGYMMEZ-DEOSSOPVSA-N
XLogP5.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

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
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 83272523
2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
CID 42799146
(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
(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
(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
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
3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799233
2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93289160
2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
CID 42799139
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 93289135) is (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@H]3c2cccs2)cc1.
What is the InChIKey of (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZVCIEQMSGYMMEZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-27(2,3)25-23-24(20-8-7-15-35-20)36-17-22(33)30(16-21(32)29-13-5-6-14-29)26(23)31(28-25)18-9-11-19(34-4)12-10-18/h7-12,15,24H,5-6,13-14,16-17H2,1-4H3/t24-/m0/s1.
What are the key properties of (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 524.71 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 93289135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).