5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C20H21ClF2O3S2 — CID 24802914

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H21ClF2O3S2/c21-17-9-18(24)16(10-27-14-7-11(22)6-12(23)8-14)15(17)3-1-2-13-4-5-19(28-13)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1
InChIKeyNAIRQSUQMPSYAV-BRSBDYLESA-N
MW446.97 g/mol
LogP5.44
Rot. Bonds8

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 24802914) has the molecular formula C20H21ClF2O3S2 and a molecular weight of 446.97 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID24802914
Molecular FormulaC20H21ClF2O3S2
Molecular Weight446.97 g/mol
Exact Mass446.06
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C20H21ClF2O3S2/c21-17-9-18(24)16(10-27-14-7-11(22)6-12(23)8-14)15(17)3-1-2-13-4-5-19(28-13)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1
InChIKeyNAIRQSUQMPSYAV-BRSBDYLESA-N
XLogP5.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 24802914) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is NAIRQSUQMPSYAV-BRSBDYLESA-N. The full InChI is InChI=1S/C20H21ClF2O3S2/c21-17-9-18(24)16(10-27-14-7-11(22)6-12(23)8-14)15(17)3-1-2-13-4-5-19(28-13)20(25)26/h4-8,15-18,24H,1-3,9-10H2,(H,25,26)/t15-,16-,17-,18-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 446.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24802914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).