2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C26H31N3O3S — CID 70074965

IUPAC2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3S/c1-2-23-21(16-25(30)31)8-7-20-15-22(9-10-24(20)23)28-26(32)19-5-3-18(4-6-19)17-27-29-11-13-33-14-12-29/h3-6,9-10,15,17,21,23H,2,7-8,11-14,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyZCIHMPVKVBFURV-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.85
Rot. Bonds7

About 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70074965) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70074965
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3S/c1-2-23-21(16-25(30)31)8-7-20-15-22(9-10-24(20)23)28-26(32)19-5-3-18(4-6-19)17-27-29-11-13-33-14-12-29/h3-6,9-10,15,17,21,23H,2,7-8,11-14,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyZCIHMPVKVBFURV-UHFFFAOYSA-N
XLogP4.85
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077997
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077513
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70078983
2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70077173
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
2-hydroxyethyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70076378
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922
butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70076983
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076914

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70074965) is 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is CCC1c2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is ZCIHMPVKVBFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-2-23-21(16-25(30)31)8-7-20-15-22(9-10-24(20)23)28-26(32)19-5-3-18(4-6-19)17-27-29-11-13-33-14-12-29/h3-6,9-10,15,17,21,23H,2,7-8,11-14,16H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 465.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70074965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).