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

C16H16ClFN2OS — CID 3039351

IUPAC7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride
SMILESCCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F.Cl
InChIInChI=1S/C16H15FN2OS.ClH/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;1H
InChIKeyMAHSANFPQVGYHC-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.69
Rot. Bonds2

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

7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride (PubChem CID 3039351) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride
PubChem CID3039351
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride
SMILESCCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F.Cl
InChIInChI=1S/C16H15FN2OS.ClH/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;1H
InChIKeyMAHSANFPQVGYHC-UHFFFAOYSA-N
XLogP3.69
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.69
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;hydrochloride?
The IUPAC name of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride (CID 3039351) is 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride.
What is the SMILES notation for 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride?
The canonical SMILES for 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride is CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1F.Cl.
What is the InChIKey of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride?
The InChIKey is MAHSANFPQVGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS.ClH/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;1H.
What are the key properties of 7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride?
7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 3.69, 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;hydrochloride is sourced from PubChem (CID 3039351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).