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

C27H33N3O3S — CID 70077997

IUPAC2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2ccc(N(C)C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C27H33N3O3S/c1-3-24-22(17-26(31)32)9-8-21-16-23(10-11-25(21)24)29(2)27(33)20-6-4-19(5-7-20)18-28-30-12-14-34-15-13-30/h4-7,10-11,16,18,22,24H,3,8-9,12-15,17H2,1-2H3,(H,31,32)
InChIKeyIUPXZQGUBPFUKO-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.88
Rot. Bonds7

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

2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70077997) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70077997
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCCC1c2ccc(N(C)C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C27H33N3O3S/c1-3-24-22(17-26(31)32)9-8-21-16-23(10-11-25(21)24)29(2)27(33)20-6-4-19(5-7-20)18-28-30-12-14-34-15-13-30/h4-7,10-11,16,18,22,24H,3,8-9,12-15,17H2,1-2H3,(H,31,32)
InChIKeyIUPXZQGUBPFUKO-UHFFFAOYSA-N
XLogP4.88
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70077997) is 2-[1-ethyl-6-[methyl-[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-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is CCC1c2ccc(N(C)C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is IUPXZQGUBPFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-24-22(17-26(31)32)9-8-21-16-23(10-11-25(21)24)29(2)27(33)20-6-4-19(5-7-20)18-28-30-12-14-34-15-13-30/h4-7,10-11,16,18,22,24H,3,8-9,12-15,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 479.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70077997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).