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

C26H32ClN3O3S — CID 70051976

IUPACethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.Cl
InChIInChI=1S/C26H31N3O3S.ClH/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;1H
InChIKeyVHYHHFGJFGVIIB-UHFFFAOYSA-N
MW502.08 g/mol
LogP4.24
Rot. Bonds7

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

ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride (PubChem CID 70051976) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride
PubChem CID70051976
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Nameethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.Cl
InChIInChI=1S/C26H31N3O3S.ClH/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;1H
InChIKeyVHYHHFGJFGVIIB-UHFFFAOYSA-N
XLogP4.24
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.24
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;hydrochloride?
The IUPAC name of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride (CID 70051976) is ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride is CCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.Cl.
What is the InChIKey of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride?
The InChIKey is VHYHHFGJFGVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S.ClH/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;1H.
What are the key properties of ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride?
ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride has a molecular weight of 502.08 g/mol, XLogP of 4.24, 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;hydrochloride is sourced from PubChem (CID 70051976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).