5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C26H28N2O2S — CID 139636378

IUPAC5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21
InChIInChI=1S/C26H28N2O2S/c1-17(2)14-19-10-8-18(9-11-19)12-13-20-15-22-25(21-6-4-5-7-23(21)30-3)27-16-24(29)28-26(22)31-20/h4-11,15,17H,12-14,16H2,1-3H3,(H,28,29)
InChIKeyODPJRUDUEMUAMZ-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.53
Rot. Bonds7

About 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 139636378) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID139636378
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccccc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21
InChIInChI=1S/C26H28N2O2S/c1-17(2)14-19-10-8-18(9-11-19)12-13-20-15-22-25(21-6-4-5-7-23(21)30-3)27-16-24(29)28-26(22)31-20/h4-11,15,17H,12-14,16H2,1-3H3,(H,28,29)
InChIKeyODPJRUDUEMUAMZ-UHFFFAOYSA-N
XLogP5.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 139636378) is 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is COc1ccccc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21.
What is the InChIKey of 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is ODPJRUDUEMUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-17(2)14-19-10-8-18(9-11-19)12-13-20-15-22-25(21-6-4-5-7-23(21)30-3)27-16-24(29)28-26(22)31-20/h4-11,15,17H,12-14,16H2,1-3H3,(H,28,29).
What are the key properties of 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 432.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 139636378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).