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

C27H33N3O4S — CID 70055205

IUPAC2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCOCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C27H33N3O4S/c1-33-12-13-34-25(31)17-22-8-6-20-7-9-23(16-24(20)26(22)28)27(32)21-4-2-19(3-5-21)18-29-30-10-14-35-15-11-30/h2-5,7,9,16,18,22,26H,6,8,10-15,17,28H2,1H3
InChIKeyGKAOURBXDNZXQS-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.44
Rot. Bonds9

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

2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70055205) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70055205
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCOCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N
InChIInChI=1S/C27H33N3O4S/c1-33-12-13-34-25(31)17-22-8-6-20-7-9-23(16-24(20)26(22)28)27(32)21-4-2-19(3-5-21)18-29-30-10-14-35-15-11-30/h2-5,7,9,16,18,22,26H,6,8,10-15,17,28H2,1H3
InChIKeyGKAOURBXDNZXQS-UHFFFAOYSA-N
XLogP3.44
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051052
2-Hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051199
2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 70051200
Methyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051905
2-Hydroxyethyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051941
2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 70051942
Ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride
CID 70051976
Ethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051977
2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride
CID 70051980
2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
CID 70051981
Heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70052103
Ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate;hydrochloride
CID 70052216

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70055205) is 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is COCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1N.
What is the InChIKey of 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is GKAOURBXDNZXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-33-12-13-34-25(31)17-22-8-6-20-7-9-23(16-24(20)26(22)28)27(32)21-4-2-19(3-5-21)18-29-30-10-14-35-15-11-30/h2-5,7,9,16,18,22,26H,6,8,10-15,17,28H2,1H3.
What are the key properties of 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 495.65 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70055205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).