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

C26H32N2O3S — CID 3188033

IUPACethyl 2-[5-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C26H32N2O3S/c1-6-31-25(30)16(2)28-21(29)15-27-23(17-11-13-18(14-12-17)26(3,4)5)22-19-9-7-8-10-20(19)32-24(22)28/h11-14,16H,6-10,15H2,1-5H3
InChIKeyJDTNGAIGMOUYDR-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.06
Rot. Bonds4

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

ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (PubChem CID 3188033) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl 2-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
PubChem CID3188033
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-[5-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C26H32N2O3S/c1-6-31-25(30)16(2)28-21(29)15-27-23(17-11-13-18(14-12-17)26(3,4)5)22-19-9-7-8-10-20(19)32-24(22)28/h11-14,16H,6-10,15H2,1-5H3
InChIKeyJDTNGAIGMOUYDR-UHFFFAOYSA-N
XLogP5.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate (CID 3188033) is ethyl 2-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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(C(C)(C)C)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
The InChIKey is JDTNGAIGMOUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-6-31-25(30)16(2)28-21(29)15-27-23(17-11-13-18(14-12-17)26(3,4)5)22-19-9-7-8-10-20(19)32-24(22)28/h11-14,16H,6-10,15H2,1-5H3.
What are the key properties of ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate?
ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate has a molecular weight of 452.62 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate is sourced from PubChem (CID 3188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).