ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate

C28H31N5O4S — CID 3198676

IUPACethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)c1
InChIInChI=1S/C28H31N5O4S/c1-4-37-28(36)20-9-7-10-21(17-20)33(25(34)18-32-23-12-6-5-11-22(23)30-31-32)26(24-13-8-16-38-24)27(35)29-15-14-19(2)3/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3,(H,29,35)
InChIKeyMCBMWSZDDSXJNK-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.61
Rot. Bonds11

About ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate

ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (PubChem CID 3198676) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
PubChem CID3198676
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Nameethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)c1
InChIInChI=1S/C28H31N5O4S/c1-4-37-28(36)20-9-7-10-21(17-20)33(25(34)18-32-23-12-6-5-11-22(23)30-31-32)26(24-13-8-16-38-24)27(35)29-15-14-19(2)3/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3,(H,29,35)
InChIKeyMCBMWSZDDSXJNK-UHFFFAOYSA-N
XLogP4.61
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (CID 3198676) is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)c1.
What is the InChIKey of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The InChIKey is MCBMWSZDDSXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-4-37-28(36)20-9-7-10-21(17-20)33(25(34)18-32-23-12-6-5-11-22(23)30-31-32)26(24-13-8-16-38-24)27(35)29-15-14-19(2)3/h5-13,16-17,19,26H,4,14-15,18H2,1-3H3,(H,29,35).
What are the key properties of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate has a molecular weight of 533.65 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is sourced from PubChem (CID 3198676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).