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

C28H28N4O2S2 — CID 83289464

IUPAC2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3C)c21
InChIInChI=1S/C28H28N4O2S2/c1-3-15-29-23(33)17-31-24(34)18-36-27(22-14-9-16-35-22)25-26(20-11-5-4-6-12-20)30-32(28(25)31)21-13-8-7-10-19(21)2/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,29,33)
InChIKeyHFYPFTUDPREAFP-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.60
Rot. Bonds7

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

2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 83289464) has the molecular formula C28H28N4O2S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID83289464
Molecular FormulaC28H28N4O2S2
Molecular Weight516.69 g/mol
Exact Mass516.17
IUPAC Name2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3C)c21
InChIInChI=1S/C28H28N4O2S2/c1-3-15-29-23(33)17-31-24(34)18-36-27(22-14-9-16-35-22)25-26(20-11-5-4-6-12-20)30-32(28(25)31)21-13-8-7-10-19(21)2/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,29,33)
InChIKeyHFYPFTUDPREAFP-UHFFFAOYSA-N
XLogP5.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 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) is 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3C)c21.
What is the InChIKey of 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is HFYPFTUDPREAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S2/c1-3-15-29-23(33)17-31-24(34)18-36-27(22-14-9-16-35-22)25-26(20-11-5-4-6-12-20)30-32(28(25)31)21-13-8-7-10-19(21)2/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 516.69 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 83289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).