2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C34H31FN4O4S2 — CID 83278086

IUPAC2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccc(F)cc3)c3c2c(-c2cccs2)nn3-c2ccccc2C)c1
InChIInChI=1S/C34H31FN4O4S2/c1-21-7-4-5-8-26(21)39-34-31(32(37-39)28-9-6-16-44-28)33(25-17-24(42-2)14-15-27(25)43-3)45-20-30(41)38(34)19-29(40)36-18-22-10-12-23(35)13-11-22/h4-17,33H,18-20H2,1-3H3,(H,36,40)
InChIKeyUBGKJMOYIRZKIH-UHFFFAOYSA-N
MW642.78 g/mol
LogP6.55
Rot. Bonds9

About 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 83278086) has the molecular formula C34H31FN4O4S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID83278086
Molecular FormulaC34H31FN4O4S2
Molecular Weight642.78 g/mol
Exact Mass642.18
IUPAC Name2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccc(F)cc3)c3c2c(-c2cccs2)nn3-c2ccccc2C)c1
InChIInChI=1S/C34H31FN4O4S2/c1-21-7-4-5-8-26(21)39-34-31(32(37-39)28-9-6-16-44-28)33(25-17-24(42-2)14-15-27(25)43-3)45-20-30(41)38(34)19-29(40)36-18-22-10-12-23(35)13-11-22/h4-17,33H,18-20H2,1-3H3,(H,36,40)
InChIKeyUBGKJMOYIRZKIH-UHFFFAOYSA-N
XLogP6.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 83278086) is 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccc(F)cc3)c3c2c(-c2cccs2)nn3-c2ccccc2C)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is UBGKJMOYIRZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4S2/c1-21-7-4-5-8-26(21)39-34-31(32(37-39)28-9-6-16-44-28)33(25-17-24(42-2)14-15-27(25)43-3)45-20-30(41)38(34)19-29(40)36-18-22-10-12-23(35)13-11-22/h4-17,33H,18-20H2,1-3H3,(H,36,40).
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 642.78 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 83278086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).