2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide

C24H22FN3O3S — CID 20956276

IUPAC2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc(C)c3C)cc1
InChIInChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-6-17(25)7-5-16)26-12-21(30)28(24)13-20(29)27-18-8-10-19(31-3)11-9-18/h4-11H,12-13H2,1-3H3,(H,27,29)
InChIKeyNVNHBDXKWUYZEB-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.34
Rot. Bonds5

About 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide

2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 20956276) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID20956276
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc(C)c3C)cc1
InChIInChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-6-17(25)7-5-16)26-12-21(30)28(24)13-20(29)27-18-8-10-19(31-3)11-9-18/h4-11H,12-13H2,1-3H3,(H,27,29)
InChIKeyNVNHBDXKWUYZEB-UHFFFAOYSA-N
XLogP4.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 20956276) is 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc(C)c3C)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is NVNHBDXKWUYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-6-17(25)7-5-16)26-12-21(30)28(24)13-20(29)27-18-8-10-19(31-3)11-9-18/h4-11H,12-13H2,1-3H3,(H,27,29).
What are the key properties of 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 20956276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).