(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile

C18H12F2N2OS — CID 716395

IUPAC(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)S[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H12F2N2OS/c19-12-5-1-10(2-6-12)15-14(9-21)18(22)24-17(15)16(23)11-3-7-13(20)8-4-11/h1-8,15,17H,22H2/t15-,17-/m0/s1
InChIKeyIKHOBPSQGRQRRT-RDJZCZTQSA-N
MW342.37 g/mol
LogP3.74
Rot. Bonds3

About (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile

(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 716395) has the molecular formula C18H12F2N2OS and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
PubChem CID716395
Molecular FormulaC18H12F2N2OS
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=C(N)S[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H12F2N2OS/c19-12-5-1-10(2-6-12)15-14(9-21)18(22)24-17(15)16(23)11-3-7-13(20)8-4-11/h1-8,15,17H,22H2/t15-,17-/m0/s1
InChIKeyIKHOBPSQGRQRRT-RDJZCZTQSA-N
XLogP3.74
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile (CID 716395) is (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile is N#CC1=C(N)S[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is IKHOBPSQGRQRRT-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H12F2N2OS/c19-12-5-1-10(2-6-12)15-14(9-21)18(22)24-17(15)16(23)11-3-7-13(20)8-4-11/h1-8,15,17H,22H2/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile?
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 342.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 716395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).