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

C28H29N5O4S — CID 3198135

IUPACethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccsc2)c1
InChIInChI=1S/C28H29N5O4S/c1-2-37-28(36)19-8-7-11-22(16-19)33(25(34)17-32-24-13-6-5-12-23(24)30-31-32)26(20-14-15-38-18-20)27(35)29-21-9-3-4-10-21/h5-8,11-16,18,21,26H,2-4,9-10,17H2,1H3,(H,29,35)
InChIKeySNVNJJCDVATMKY-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.50
Rot. Bonds9

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

ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate (PubChem CID 3198135) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate
PubChem CID3198135
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Nameethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccsc2)c1
InChIInChI=1S/C28H29N5O4S/c1-2-37-28(36)19-8-7-11-22(16-19)33(25(34)17-32-24-13-6-5-12-23(24)30-31-32)26(20-14-15-38-18-20)27(35)29-21-9-3-4-10-21/h5-8,11-16,18,21,26H,2-4,9-10,17H2,1H3,(H,29,35)
InChIKeySNVNJJCDVATMKY-UHFFFAOYSA-N
XLogP4.50
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.50
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-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate (CID 3198135) is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccsc2)c1.
What is the InChIKey of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate?
The InChIKey is SNVNJJCDVATMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-2-37-28(36)19-8-7-11-22(16-19)33(25(34)17-32-24-13-6-5-12-23(24)30-31-32)26(20-14-15-38-18-20)27(35)29-21-9-3-4-10-21/h5-8,11-16,18,21,26H,2-4,9-10,17H2,1H3,(H,29,35).
What are the key properties of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate?
ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate has a molecular weight of 531.64 g/mol, XLogP of 4.50, 9 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-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate is sourced from PubChem (CID 3198135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).