methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate

C20H19FN2O3S — CID 3563595

IUPACmethyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C20H19FN2O3S/c1-26-17(25)11-23-16(24)10-22-19(12-6-8-13(21)9-7-12)18-14-4-2-3-5-15(14)27-20(18)23/h6-9H,2-5,10-11H2,1H3
InChIKeyRASOJWOGRMDRNQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate

methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate (PubChem CID 3563595) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate
PubChem CID3563595
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C20H19FN2O3S/c1-26-17(25)11-23-16(24)10-22-19(12-6-8-13(21)9-7-12)18-14-4-2-3-5-15(14)27-20(18)23/h6-9H,2-5,10-11H2,1H3
InChIKeyRASOJWOGRMDRNQ-UHFFFAOYSA-N
XLogP3.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate (CID 3563595) is methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate is COC(=O)CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate?
The InChIKey is RASOJWOGRMDRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-26-17(25)11-23-16(24)10-22-19(12-6-8-13(21)9-7-12)18-14-4-2-3-5-15(14)27-20(18)23/h6-9H,2-5,10-11H2,1H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate?
methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate has a molecular weight of 386.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetate is sourced from PubChem (CID 3563595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).