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

C28H27ClN4O2S2 — CID 83278072

IUPAC2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NC(C)C)C(=O)CSC2c1ccccc1Cl
InChIInChI=1S/C28H27ClN4O2S2/c1-17(2)30-23(34)15-32-24(35)16-37-27(19-10-5-6-11-20(19)29)25-26(22-13-8-14-36-22)31-33(28(25)32)21-12-7-4-9-18(21)3/h4-14,17,27H,15-16H2,1-3H3,(H,30,34)
InChIKeyVEALGEWPDSIAKN-UHFFFAOYSA-N
MW551.14 g/mol
LogP6.26
Rot. Bonds6

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

2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (PubChem CID 83278072) has the molecular formula C28H27ClN4O2S2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
PubChem CID83278072
Molecular FormulaC28H27ClN4O2S2
Molecular Weight551.14 g/mol
Exact Mass550.13
IUPAC Name2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NC(C)C)C(=O)CSC2c1ccccc1Cl
InChIInChI=1S/C28H27ClN4O2S2/c1-17(2)30-23(34)15-32-24(35)16-37-27(19-10-5-6-11-20(19)29)25-26(22-13-8-14-36-22)31-33(28(25)32)21-12-7-4-9-18(21)3/h4-14,17,27H,15-16H2,1-3H3,(H,30,34)
InChIKeyVEALGEWPDSIAKN-UHFFFAOYSA-N
XLogP6.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.14
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-thiophen-2-ylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254238
2-[3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 45974243
2-[4-(2-Chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 45974480
1-(2-Chlorophenyl)-4-(2,4-difluorophenyl)-8-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 45974525
2-[1-Tert-butyl-4-(2-chlorophenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 45974773
2-[3-tert-butyl-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 45974845
2-[3-Tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-3-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 45974866
2-[3-Tert-butyl-4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 45974969
2-[4-(3-Chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-(3-methoxypropyl)acetamide
CID 45975098
2-[1-(2-Chlorophenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-propylacetamide
CID 45975757
2-[3-Tert-butyl-1-(3-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-(3-methoxypropyl)acetamide
CID 45976119
2-[3-Tert-butyl-4-(2-chlorophenyl)-1-(3-fluorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-8-YL]-N-(2-methoxyethyl)acetamide
CID 45976320

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide (CID 83278072) is 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NC(C)C)C(=O)CSC2c1ccccc1Cl.
What is the InChIKey of 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
The InChIKey is VEALGEWPDSIAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S2/c1-17(2)30-23(34)15-32-24(35)16-37-27(19-10-5-6-11-20(19)29)25-26(22-13-8-14-36-22)31-33(28(25)32)21-12-7-4-9-18(21)3/h4-14,17,27H,15-16H2,1-3H3,(H,30,34).
What are the key properties of 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide?
2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide has a molecular weight of 551.14 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 83278072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).