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

C26H31N3O4S — CID 70055518

IUPAC2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESNC1c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)OCCO
InChIInChI=1S/C26H31N3O4S/c27-25-21(16-24(31)33-12-11-30)7-5-19-6-8-22(15-23(19)25)26(32)20-3-1-18(2-4-20)17-28-29-9-13-34-14-10-29/h1-4,6,8,15,17,21,25,30H,5,7,9-14,16,27H2
InChIKeyGPMQNTQKRHJQJK-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.79
Rot. Bonds8

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

2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70055518) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70055518
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESNC1c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)OCCO
InChIInChI=1S/C26H31N3O4S/c27-25-21(16-24(31)33-12-11-30)7-5-19-6-8-22(15-23(19)25)26(32)20-3-1-18(2-4-20)17-28-29-9-13-34-14-10-29/h1-4,6,8,15,17,21,25,30H,5,7,9-14,16,27H2
InChIKeyGPMQNTQKRHJQJK-UHFFFAOYSA-N
XLogP2.79
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70055518) is 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is NC1c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is GPMQNTQKRHJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c27-25-21(16-24(31)33-12-11-30)7-5-19-6-8-22(15-23(19)25)26(32)20-3-1-18(2-4-20)17-28-29-9-13-34-14-10-29/h1-4,6,8,15,17,21,25,30H,5,7,9-14,16,27H2.
What are the key properties of 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 481.62 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70055518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).