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

C23H26N2O3S — CID 3188035

IUPACethyl 2-[5-(3-methylphenyl)-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(c2cccc(C)c2)c2c1sc1c2CCCC1
InChIInChI=1S/C23H26N2O3S/c1-4-28-23(27)15(3)25-19(26)13-24-21(16-9-7-8-14(2)12-16)20-17-10-5-6-11-18(17)29-22(20)25/h7-9,12,15H,4-6,10-11,13H2,1-3H3
InChIKeyDSWFKENLKRAARN-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 2-[5-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (PubChem CID 3188035) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 2-[5-(3-methylphenyl)-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-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
PubChem CID3188035
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 2-[5-(3-methylphenyl)-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(c2cccc(C)c2)c2c1sc1c2CCCC1
InChIInChI=1S/C23H26N2O3S/c1-4-28-23(27)15(3)25-19(26)13-24-21(16-9-7-8-14(2)12-16)20-17-10-5-6-11-18(17)29-22(20)25/h7-9,12,15H,4-6,10-11,13H2,1-3H3
InChIKeyDSWFKENLKRAARN-UHFFFAOYSA-N
XLogP4.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-methylphenyl)-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-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (CID 3188035) is ethyl 2-[5-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-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(c2cccc(C)c2)c2c1sc1c2CCCC1.
What is the InChIKey of ethyl 2-[5-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
The InChIKey is DSWFKENLKRAARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-28-23(27)15(3)25-19(26)13-24-21(16-9-7-8-14(2)12-16)20-17-10-5-6-11-18(17)29-22(20)25/h7-9,12,15H,4-6,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-[5-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
ethyl 2-[5-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate has a molecular weight of 410.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-methylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate is sourced from PubChem (CID 3188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).