7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C16H15FN2OS — CID 3039352

IUPAC7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F
InChIInChI=1S/C16H15FN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
InChIKeyZQQRSUHXMKFRJH-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.26
Rot. Bonds2

About 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one

7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 3039352) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID3039352
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F
InChIInChI=1S/C16H15FN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
InChIKeyZQQRSUHXMKFRJH-UHFFFAOYSA-N
XLogP3.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 3039352) is 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one is CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F.
What is the InChIKey of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is ZQQRSUHXMKFRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3.
What are the key properties of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 302.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3039352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).