S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate

C23H27NO3S2 — CID 143157639

IUPACS-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate
SMILESCOC1CCCc2cc(CCNSc3ccc(C(=O)CSC(C)=O)cc3)ccc21
InChIInChI=1S/C23H27NO3S2/c1-16(25)28-15-22(26)18-7-9-20(10-8-18)29-24-13-12-17-6-11-21-19(14-17)4-3-5-23(21)27-2/h6-11,14,23-24H,3-5,12-13,15H2,1-2H3
InChIKeyHJXXLUGVSMWORB-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.01
Rot. Bonds9

About S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate (PubChem CID 143157639) has the molecular formula C23H27NO3S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate
PubChem CID143157639
Molecular FormulaC23H27NO3S2
Molecular Weight429.61 g/mol
Exact Mass429.14
IUPAC NameS-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate
SMILESCOC1CCCc2cc(CCNSc3ccc(C(=O)CSC(C)=O)cc3)ccc21
InChIInChI=1S/C23H27NO3S2/c1-16(25)28-15-22(26)18-7-9-20(10-8-18)29-24-13-12-17-6-11-21-19(14-17)4-3-5-23(21)27-2/h6-11,14,23-24H,3-5,12-13,15H2,1-2H3
InChIKeyHJXXLUGVSMWORB-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate (CID 143157639) is S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate is COC1CCCc2cc(CCNSc3ccc(C(=O)CSC(C)=O)cc3)ccc21.
What is the InChIKey of S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate?
The InChIKey is HJXXLUGVSMWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S2/c1-16(25)28-15-22(26)18-7-9-20(10-8-18)29-24-13-12-17-6-11-21-19(14-17)4-3-5-23(21)27-2/h6-11,14,23-24H,3-5,12-13,15H2,1-2H3.
What are the key properties of S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate has a molecular weight of 429.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143157639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).