ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate

C23H26N2O4S — CID 3188032

IUPACethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C23H26N2O4S/c1-4-29-23(27)14(2)25-19(26)13-24-21(15-9-11-16(28-3)12-10-15)20-17-7-5-6-8-18(17)30-22(20)25/h9-12,14H,4-8,13H2,1-3H3
InChIKeyAWFNZUAPWLOALW-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate

ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (PubChem CID 3188032) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
PubChem CID3188032
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C23H26N2O4S/c1-4-29-23(27)14(2)25-19(26)13-24-21(15-9-11-16(28-3)12-10-15)20-17-7-5-6-8-18(17)30-22(20)25/h9-12,14H,4-8,13H2,1-3H3
InChIKeyAWFNZUAPWLOALW-UHFFFAOYSA-N
XLogP3.77
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
The IUPAC name of ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (CID 3188032) is ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate is CCOC(=O)C(C)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
The InChIKey is AWFNZUAPWLOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-29-23(27)14(2)25-19(26)13-24-21(15-9-11-16(28-3)12-10-15)20-17-7-5-6-8-18(17)30-22(20)25/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate has a molecular weight of 426.54 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate is sourced from PubChem (CID 3188032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).