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

C21H21Cl2NO4S — CID 89185506

IUPAC2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc2c(cc1Cl)CC(NC(=O)Oc1ccc(Cl)cc1)CC2)C(=O)O
InChIInChI=1S/C21H21Cl2NO4S/c1-21(2,19(25)26)29-18-11-12-3-6-15(9-13(12)10-17(18)23)24-20(27)28-16-7-4-14(22)5-8-16/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAQCWBCROJQRFFM-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.59
Rot. Bonds5

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

2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 89185506) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID89185506
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC Name2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc2c(cc1Cl)CC(NC(=O)Oc1ccc(Cl)cc1)CC2)C(=O)O
InChIInChI=1S/C21H21Cl2NO4S/c1-21(2,19(25)26)29-18-11-12-3-6-15(9-13(12)10-17(18)23)24-20(27)28-16-7-4-14(22)5-8-16/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAQCWBCROJQRFFM-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 89185506) is 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cc2c(cc1Cl)CC(NC(=O)Oc1ccc(Cl)cc1)CC2)C(=O)O.
What is the InChIKey of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is AQCWBCROJQRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c1-21(2,19(25)26)29-18-11-12-3-6-15(9-13(12)10-17(18)23)24-20(27)28-16-7-4-14(22)5-8-16/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 454.38 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 89185506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).