7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

C23H27N3O3S — CID 3676239

IUPAC7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCCc1cc2c(s1)N(CC(=O)N1CCCCC1)C(=O)CN=C2c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-18-13-19-22(16-7-9-17(29-2)10-8-16)24-14-20(27)26(23(19)30-18)15-21(28)25-11-5-4-6-12-25/h7-10,13H,3-6,11-12,14-15H2,1-2H3
InChIKeySAPHMBZCDUWMIU-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.52
Rot. Bonds5

About 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one

7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 3676239) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID3676239
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCCc1cc2c(s1)N(CC(=O)N1CCCCC1)C(=O)CN=C2c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-18-13-19-22(16-7-9-17(29-2)10-8-16)24-14-20(27)26(23(19)30-18)15-21(28)25-11-5-4-6-12-25/h7-10,13H,3-6,11-12,14-15H2,1-2H3
InChIKeySAPHMBZCDUWMIU-UHFFFAOYSA-N
XLogP3.52
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 3676239) is 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is CCc1cc2c(s1)N(CC(=O)N1CCCCC1)C(=O)CN=C2c1ccc(OC)cc1.
What is the InChIKey of 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is SAPHMBZCDUWMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-18-13-19-22(16-7-9-17(29-2)10-8-16)24-14-20(27)26(23(19)30-18)15-21(28)25-11-5-4-6-12-25/h7-10,13H,3-6,11-12,14-15H2,1-2H3.
What are the key properties of 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 425.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3676239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).