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

C24H28ClN3O3S — CID 70078405

IUPAC2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
InChIInChI=1S/C24H27N3O3S.ClH/c28-23(29)14-18-3-4-19-7-8-22(15-21(19)13-18)26-24(30)20-5-1-17(2-6-20)16-25-27-9-11-31-12-10-27;/h1-2,5-8,15-16,18H,3-4,9-14H2,(H,26,30)(H,28,29);1H
InChIKeySMOHFMUARJVKBP-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.32
Rot. Bonds6

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

2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride (PubChem CID 70078405) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
PubChem CID70078405
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
InChIInChI=1S/C24H27N3O3S.ClH/c28-23(29)14-18-3-4-19-7-8-22(15-21(19)13-18)26-24(30)20-5-1-17(2-6-20)16-25-27-9-11-31-12-10-27;/h1-2,5-8,15-16,18H,3-4,9-14H2,(H,26,30)(H,28,29);1H
InChIKeySMOHFMUARJVKBP-UHFFFAOYSA-N
XLogP4.32
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride (CID 70078405) is 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1.
What is the InChIKey of 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride?
The InChIKey is SMOHFMUARJVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.ClH/c28-23(29)14-18-3-4-19-7-8-22(15-21(19)13-18)26-24(30)20-5-1-17(2-6-20)16-25-27-9-11-31-12-10-27;/h1-2,5-8,15-16,18H,3-4,9-14H2,(H,26,30)(H,28,29);1H.
What are the key properties of 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride?
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride has a molecular weight of 474.03 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70078405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).