5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C21H21Cl2NO4S — CID 24969104

IUPAC5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C21H21Cl2NO4S/c22-13-7-14(23)9-15(8-13)28-11-18-17(12(10-24)6-19(18)25)3-1-2-16-4-5-20(29-16)21(26)27/h4-5,7-9,12,17-19,25H,1-3,6,11H2,(H,26,27)/t12-,17-,18+,19+/m0/s1
InChIKeyQESBOZNWPNUHLZ-MDVLYUJXSA-N
MW454.38 g/mol
LogP5.29
Rot. Bonds8

About 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 24969104) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID24969104
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC Name5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H](O)[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C21H21Cl2NO4S/c22-13-7-14(23)9-15(8-13)28-11-18-17(12(10-24)6-19(18)25)3-1-2-16-4-5-20(29-16)21(26)27/h4-5,7-9,12,17-19,25H,1-3,6,11H2,(H,26,27)/t12-,17-,18+,19+/m0/s1
InChIKeyQESBOZNWPNUHLZ-MDVLYUJXSA-N
XLogP5.29
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 24969104) is 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is N#C[C@@H]1C[C@@H](O)[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QESBOZNWPNUHLZ-MDVLYUJXSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c22-13-7-14(23)9-15(8-13)28-11-18-17(12(10-24)6-19(18)25)3-1-2-16-4-5-20(29-16)21(26)27/h4-5,7-9,12,17-19,25H,1-3,6,11H2,(H,26,27)/t12-,17-,18+,19+/m0/s1.
What are the key properties of 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 454.38 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24969104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).