butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C28H35N3O3S — CID 70051052

IUPACbutyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2C1N
InChIInChI=1S/C28H35N3O3S/c1-2-3-14-34-26(32)18-23-9-8-22-17-24(10-11-25(22)27(23)29)28(33)21-6-4-20(5-7-21)19-30-31-12-15-35-16-13-31/h4-7,10-11,17,19,23,27H,2-3,8-9,12-16,18,29H2,1H3
InChIKeyYFAMLPDCRYRGOF-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.60
Rot. Bonds9

About butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70051052) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70051052
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Namebutyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2C1N
InChIInChI=1S/C28H35N3O3S/c1-2-3-14-34-26(32)18-23-9-8-22-17-24(10-11-25(22)27(23)29)28(33)21-6-4-20(5-7-21)19-30-31-12-15-35-16-13-31/h4-7,10-11,17,19,23,27H,2-3,8-9,12-16,18,29H2,1H3
InChIKeyYFAMLPDCRYRGOF-UHFFFAOYSA-N
XLogP4.60
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70051052) is butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2C1N.
What is the InChIKey of butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is YFAMLPDCRYRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-2-3-14-34-26(32)18-23-9-8-22-17-24(10-11-25(22)27(23)29)28(33)21-6-4-20(5-7-21)19-30-31-12-15-35-16-13-31/h4-7,10-11,17,19,23,27H,2-3,8-9,12-16,18,29H2,1H3.
What are the key properties of butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 493.67 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-amino-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).