2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C26H31N3O3S — CID 70051981

IUPAC2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3S/c1-2-26(27)22(16-24(30)31)10-9-19-7-8-21(15-23(19)26)25(32)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-8,15,17,22H,2,9-14,16,27H2,1H3,(H,30,31)
InChIKeyMOYIJFURAASRJX-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.90
Rot. Bonds7

About 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 70051981) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID70051981
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3S/c1-2-26(27)22(16-24(30)31)10-9-19-7-8-21(15-23(19)26)25(32)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-8,15,17,22H,2,9-14,16,27H2,1H3,(H,30,31)
InChIKeyMOYIJFURAASRJX-UHFFFAOYSA-N
XLogP3.90
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 70051981) is 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is CCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is MOYIJFURAASRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-2-26(27)22(16-24(30)31)10-9-19-7-8-21(15-23(19)26)25(32)20-5-3-18(4-6-20)17-28-29-11-13-33-14-12-29/h3-8,15,17,22H,2,9-14,16,27H2,1H3,(H,30,31).
What are the key properties of 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 465.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70051981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).