methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate

C19H20N2O4S — CID 3170616

IUPACmethyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate
SMILESCCc1cc2c(s1)N(CC(=O)OC)C(=O)CN=C2c1ccccc1OC
InChIInChI=1S/C19H20N2O4S/c1-4-12-9-14-18(13-7-5-6-8-15(13)24-2)20-10-16(22)21(19(14)26-12)11-17(23)25-3/h5-9H,4,10-11H2,1-3H3
InChIKeyLJPMGGAOWNUDQG-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate

methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate (PubChem CID 3170616) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate
PubChem CID3170616
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate
SMILESCCc1cc2c(s1)N(CC(=O)OC)C(=O)CN=C2c1ccccc1OC
InChIInChI=1S/C19H20N2O4S/c1-4-12-9-14-18(13-7-5-6-8-15(13)24-2)20-10-16(22)21(19(14)26-12)11-17(23)25-3/h5-9H,4,10-11H2,1-3H3
InChIKeyLJPMGGAOWNUDQG-UHFFFAOYSA-N
XLogP2.68
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate?
The IUPAC name of methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate (CID 3170616) is methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate is CCc1cc2c(s1)N(CC(=O)OC)C(=O)CN=C2c1ccccc1OC.
What is the InChIKey of methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate?
The InChIKey is LJPMGGAOWNUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-12-9-14-18(13-7-5-6-8-15(13)24-2)20-10-16(22)21(19(14)26-12)11-17(23)25-3/h5-9H,4,10-11H2,1-3H3.
What are the key properties of methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate?
methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-ethyl-5-(2-methoxyphenyl)-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetate is sourced from PubChem (CID 3170616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).