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

C26H32ClN3O3S — CID 70051980

IUPAC2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O.Cl
InChIInChI=1S/C26H31N3O3S.ClH/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);1H
InChIKeyZGEOZMTYIUMSEN-UHFFFAOYSA-N
MW502.08 g/mol
LogP4.32
Rot. Bonds7

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

2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride (PubChem CID 70051980) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 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;hydrochloride.

Molecular Properties

Compound Name2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride
PubChem CID70051980
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O.Cl
InChIInChI=1S/C26H31N3O3S.ClH/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);1H
InChIKeyZGEOZMTYIUMSEN-UHFFFAOYSA-N
XLogP4.32
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.32
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;hydrochloride?
The IUPAC name of 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride (CID 70051980) is 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride is CCC1(N)c2cc(C(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2CCC1CC(=O)O.Cl.
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;hydrochloride?
The InChIKey is ZGEOZMTYIUMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S.ClH/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);1H.
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;hydrochloride?
2-[1-amino-1-ethyl-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid;hydrochloride has a molecular weight of 502.08 g/mol, XLogP of 4.32, 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;hydrochloride is sourced from PubChem (CID 70051980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).