2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C28H28N4O3S2 — CID 98418907

IUPAC2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(OC)cc3)c21
InChIInChI=1S/C28H28N4O3S2/c1-3-14-29-23(33)16-31-24(34)18-37-27(20-13-15-36-17-20)25-26(19-7-5-4-6-8-19)30-32(28(25)31)21-9-11-22(35-2)12-10-21/h4-13,15,17,27H,3,14,16,18H2,1-2H3,(H,29,33)/t27-/m1/s1
InChIKeyBJTXFDAKDLFVGC-HHHXNRCGSA-N
MW532.69 g/mol
LogP5.30
Rot. Bonds8

About 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 98418907) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID98418907
Molecular FormulaC28H28N4O3S2
Molecular Weight532.69 g/mol
Exact Mass532.16
IUPAC Name2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(OC)cc3)c21
InChIInChI=1S/C28H28N4O3S2/c1-3-14-29-23(33)16-31-24(34)18-37-27(20-13-15-36-17-20)25-26(19-7-5-4-6-8-19)30-32(28(25)31)21-9-11-22(35-2)12-10-21/h4-13,15,17,27H,3,14,16,18H2,1-2H3,(H,29,33)/t27-/m1/s1
InChIKeyBJTXFDAKDLFVGC-HHHXNRCGSA-N
XLogP5.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98425012
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812805
2-[4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 46136838
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83272236
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98441828
N-cyclopropyl-2-[(4R)-1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289092
N-butan-2-yl-2-[1-(4-fluorophenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42799088
2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812631
2-[3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83277360
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 99676373
2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98385562
N-[2-(dimethylamino)ethyl]-2-[(4S)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98164818

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 98418907) is 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(OC)cc3)c21.
What is the InChIKey of 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is BJTXFDAKDLFVGC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-3-14-29-23(33)16-31-24(34)18-37-27(20-13-15-36-17-20)25-26(19-7-5-4-6-8-19)30-32(28(25)31)21-9-11-22(35-2)12-10-21/h4-13,15,17,27H,3,14,16,18H2,1-2H3,(H,29,33)/t27-/m1/s1.
What are the key properties of 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 532.69 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 98418907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).