[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol

C21H22FNOS2 — CID 71196749

IUPAC[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol
SMILESN[C@H](CF)CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccsc1
InChIInChI=1S/C21H22FNOS2/c22-12-20(23)15-26-21(19-10-11-25-14-19,17-4-2-1-3-5-17)18-8-6-16(13-24)7-9-18/h1-11,14,20,24H,12-13,15,23H2/t20-,21?/m1/s1
InChIKeyUPOIANJCWSQCRL-VQCQRNETSA-N
MW387.55 g/mol
LogP4.56
Rot. Bonds8

About [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol

[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol (PubChem CID 71196749) has the molecular formula C21H22FNOS2 and a molecular weight of 387.55 g/mol. Its IUPAC name is [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol
PubChem CID71196749
Molecular FormulaC21H22FNOS2
Molecular Weight387.55 g/mol
Exact Mass387.11
IUPAC Name[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol
SMILESN[C@H](CF)CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccsc1
InChIInChI=1S/C21H22FNOS2/c22-12-20(23)15-26-21(19-10-11-25-14-19,17-4-2-1-3-5-17)18-8-6-16(13-24)7-9-18/h1-11,14,20,24H,12-13,15,23H2/t20-,21?/m1/s1
InChIKeyUPOIANJCWSQCRL-VQCQRNETSA-N
XLogP4.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol?
The IUPAC name of [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol (CID 71196749) is [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol?
The canonical SMILES for [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol is N[C@H](CF)CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccsc1.
What is the InChIKey of [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol?
The InChIKey is UPOIANJCWSQCRL-VQCQRNETSA-N. The full InChI is InChI=1S/C21H22FNOS2/c22-12-20(23)15-26-21(19-10-11-25-14-19,17-4-2-1-3-5-17)18-8-6-16(13-24)7-9-18/h1-11,14,20,24H,12-13,15,23H2/t20-,21?/m1/s1.
What are the key properties of [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol?
[4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol has a molecular weight of 387.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-amino-3-fluoropropyl]sulfanyl-phenyl-thiophen-3-ylmethyl]phenyl]methanol is sourced from PubChem (CID 71196749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).