1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone

C15H17N3OS — CID 97468897

IUPAC1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone
SMILESCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21
InChIInChI=1S/C15H17N3OS/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyINKISESODJTPML-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.16
Rot. Bonds2

About 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone

1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone (PubChem CID 97468897) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone
PubChem CID97468897
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone
SMILESCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21
InChIInChI=1S/C15H17N3OS/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyINKISESODJTPML-UHFFFAOYSA-N
XLogP2.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone (CID 97468897) is 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone is CN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21.
What is the InChIKey of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone?
The InChIKey is INKISESODJTPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone?
1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone has a molecular weight of 287.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone is sourced from PubChem (CID 97468897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).