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

C26H26FN3O5S — CID 3187961

IUPAC2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H26FN3O5S/c1-14-15(2)36-26-23(14)24(16-10-19(33-3)25(35-5)20(11-16)34-4)28-12-22(32)30(26)13-21(31)29-18-8-6-17(27)7-9-18/h6-11H,12-13H2,1-5H3,(H,29,31)
InChIKeyXVRSPERQKYWWBM-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.35
Rot. Bonds7

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

2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3187961) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID3187961
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H26FN3O5S/c1-14-15(2)36-26-23(14)24(16-10-19(33-3)25(35-5)20(11-16)34-4)28-12-22(32)30(26)13-21(31)29-18-8-6-17(27)7-9-18/h6-11H,12-13H2,1-5H3,(H,29,31)
InChIKeyXVRSPERQKYWWBM-UHFFFAOYSA-N
XLogP4.35
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide (CID 3187961) is 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide is COc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC.
What is the InChIKey of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XVRSPERQKYWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-14-15(2)36-26-23(14)24(16-10-19(33-3)25(35-5)20(11-16)34-4)28-12-22(32)30(26)13-21(31)29-18-8-6-17(27)7-9-18/h6-11H,12-13H2,1-5H3,(H,29,31).
What are the key properties of 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 511.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3187961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).