2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C23H25Cl2NO4S — CID 59693388

IUPAC2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(Cl)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C23H25Cl2NO4S/c1-4-26(22(29)30-18-9-6-16(24)7-10-18)17-8-5-14-13-20(19(25)12-15(14)11-17)31-23(2,3)21(27)28/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H,27,28)
InChIKeyTZVRVMQOECOXFZ-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.33
Rot. Bonds6

About 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59693388) has the molecular formula C23H25Cl2NO4S and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59693388
Molecular FormulaC23H25Cl2NO4S
Molecular Weight482.43 g/mol
Exact Mass481.09
IUPAC Name2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(Cl)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C23H25Cl2NO4S/c1-4-26(22(29)30-18-9-6-16(24)7-10-18)17-8-5-14-13-20(19(25)12-15(14)11-17)31-23(2,3)21(27)28/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H,27,28)
InChIKeyTZVRVMQOECOXFZ-UHFFFAOYSA-N
XLogP6.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59693388) is 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CCN(C(=O)Oc1ccc(Cl)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1.
What is the InChIKey of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is TZVRVMQOECOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4S/c1-4-26(22(29)30-18-9-6-16(24)7-10-18)17-8-5-14-13-20(19(25)12-15(14)11-17)31-23(2,3)21(27)28/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 482.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59693388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).