1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid

C25H21Cl2NO4S — CID 10141835

IUPAC1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21Cl2NO4S/c26-20-7-4-8-21(27)19(20)15-32-17-9-11-18(12-10-17)33-22(16-5-2-1-3-6-16)23(29)28-25(13-14-25)24(30)31/h1-12,22H,13-15H2,(H,28,29)(H,30,31)
InChIKeyMXXCTMSDNZMDCI-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.14
Rot. Bonds9

About 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid

1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 10141835) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID10141835
Molecular FormulaC25H21Cl2NO4S
Molecular Weight502.42 g/mol
Exact Mass501.06
IUPAC Name1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21Cl2NO4S/c26-20-7-4-8-21(27)19(20)15-32-17-9-11-18(12-10-17)33-22(16-5-2-1-3-6-16)23(29)28-25(13-14-25)24(30)31/h1-12,22H,13-15H2,(H,28,29)(H,30,31)
InChIKeyMXXCTMSDNZMDCI-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid (CID 10141835) is 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)C(Sc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is MXXCTMSDNZMDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c26-20-7-4-8-21(27)19(20)15-32-17-9-11-18(12-10-17)33-22(16-5-2-1-3-6-16)23(29)28-25(13-14-25)24(30)31/h1-12,22H,13-15H2,(H,28,29)(H,30,31).
What are the key properties of 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 502.42 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]sulfanyl-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10141835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).