5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

C17H14Cl2N2O3S — CID 3357191

IUPAC5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCc1sc(NC(=O)CCCC(=O)O)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3S/c1-9-16(11-6-5-10(18)7-13(11)19)12(8-20)17(25-9)21-14(22)3-2-4-15(23)24/h5-7H,2-4H2,1H3,(H,21,22)(H,23,24)
InChIKeyLTXYCEFOVCCJQL-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.10
Rot. Bonds6

About 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3357191) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID3357191
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCc1sc(NC(=O)CCCC(=O)O)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O3S/c1-9-16(11-6-5-10(18)7-13(11)19)12(8-20)17(25-9)21-14(22)3-2-4-15(23)24/h5-7H,2-4H2,1H3,(H,21,22)(H,23,24)
InChIKeyLTXYCEFOVCCJQL-UHFFFAOYSA-N
XLogP5.10
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (CID 3357191) is 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is LTXYCEFOVCCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-9-16(11-6-5-10(18)7-13(11)19)12(8-20)17(25-9)21-14(22)3-2-4-15(23)24/h5-7H,2-4H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 397.28 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3357191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).