ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C26H31N3O3S — CID 70051977

IUPACethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C26H31N3O3S/c1-2-32-24(30)16-21-9-7-19-8-10-22(15-23(19)25(21)27)26(31)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-6,8,10,15,17,21,25H,2,7,9,11-14,16,27H2,1H3
InChIKeyXGSZBIXVVUKKRN-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70051977) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70051977
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Nameethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C26H31N3O3S/c1-2-32-24(30)16-21-9-7-19-8-10-22(15-23(19)25(21)27)26(31)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-6,8,10,15,17,21,25H,2,7,9,11-14,16,27H2,1H3
InChIKeyXGSZBIXVVUKKRN-UHFFFAOYSA-N
XLogP3.82
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70051977) is ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.
What is the InChIKey of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is XGSZBIXVVUKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-2-32-24(30)16-21-9-7-19-8-10-22(15-23(19)25(21)27)26(31)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-6,8,10,15,17,21,25H,2,7,9,11-14,16,27H2,1H3.
What are the key properties of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 465.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70051977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).