(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C25H23F6N5O2S — CID 134823386

IUPAC(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2cc3ccccc3s2)=C1C1NNNN1
InChIInChI=1S/C25H23F6N5O2S/c26-24(27,28)10-3-11-38-16-8-6-15(7-9-16)23(25(29,30)31)13-17(19-12-14-4-1-2-5-18(14)39-19)20(22(37)32-23)21-33-35-36-34-21/h1-2,4-9,12,21,33-36H,3,10-11,13H2,(H,32,37)/t23-/m0/s1
InChIKeyATIISTVGQRLLIU-QHCPKHFHSA-N
MW571.55 g/mol
LogP4.80
Rot. Bonds7

About (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 134823386) has the molecular formula C25H23F6N5O2S and a molecular weight of 571.55 g/mol. Its IUPAC name is (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID134823386
Molecular FormulaC25H23F6N5O2S
Molecular Weight571.55 g/mol
Exact Mass571.15
IUPAC Name(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2cc3ccccc3s2)=C1C1NNNN1
InChIInChI=1S/C25H23F6N5O2S/c26-24(27,28)10-3-11-38-16-8-6-15(7-9-16)23(25(29,30)31)13-17(19-12-14-4-1-2-5-18(14)39-19)20(22(37)32-23)21-33-35-36-34-21/h1-2,4-9,12,21,33-36H,3,10-11,13H2,(H,32,37)/t23-/m0/s1
InChIKeyATIISTVGQRLLIU-QHCPKHFHSA-N
XLogP4.80
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 134823386) is (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2cc3ccccc3s2)=C1C1NNNN1.
What is the InChIKey of (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is ATIISTVGQRLLIU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F6N5O2S/c26-24(27,28)10-3-11-38-16-8-6-15(7-9-16)23(25(29,30)31)13-17(19-12-14-4-1-2-5-18(14)39-19)20(22(37)32-23)21-33-35-36-34-21/h1-2,4-9,12,21,33-36H,3,10-11,13H2,(H,32,37)/t23-/m0/s1.
What are the key properties of (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 571.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzothiophen-2-yl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 134823386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).