5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one

C27H21ClFN3O2S2 — CID 118384489

IUPAC5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one
SMILESCN1C(=O)C(Sc2ccccc2Cl)=C(O)CC1(c1ccsc1)c1cccc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C27H21ClFN3O2S2/c1-32-26(34)25(36-22-6-3-2-5-20(22)28)21(33)15-27(32,17-13-14-35-16-17)23-7-4-8-24(31-23)30-19-11-9-18(29)10-12-19/h2-14,16,33H,15H2,1H3,(H,30,31)
InChIKeyWANDPXUOSRPWLE-UHFFFAOYSA-N
MW538.07 g/mol
LogP7.35
Rot. Bonds6

About 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one

5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one (PubChem CID 118384489) has the molecular formula C27H21ClFN3O2S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one
PubChem CID118384489
Molecular FormulaC27H21ClFN3O2S2
Molecular Weight538.07 g/mol
Exact Mass537.07
IUPAC Name5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one
SMILESCN1C(=O)C(Sc2ccccc2Cl)=C(O)CC1(c1ccsc1)c1cccc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C27H21ClFN3O2S2/c1-32-26(34)25(36-22-6-3-2-5-20(22)28)21(33)15-27(32,17-13-14-35-16-17)23-7-4-8-24(31-23)30-19-11-9-18(29)10-12-19/h2-14,16,33H,15H2,1H3,(H,30,31)
InChIKeyWANDPXUOSRPWLE-UHFFFAOYSA-N
XLogP7.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 168272381
CID 168272381
CID 168269890
CID 168269890
CID 168274340
CID 168274340
CID 168281015
CID 168281015
CID 168281704
CID 168281704
CID 168283260
CID 168283260
CID 168288087
CID 168288087
CID 168288107
CID 168288107
CID 168292463
CID 168292463
CID 134820916
CID 134820916
CID 134821709
CID 134821709
CID 134821713
CID 134821713

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one (CID 118384489) is 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one is CN1C(=O)C(Sc2ccccc2Cl)=C(O)CC1(c1ccsc1)c1cccc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one?
The InChIKey is WANDPXUOSRPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O2S2/c1-32-26(34)25(36-22-6-3-2-5-20(22)28)21(33)15-27(32,17-13-14-35-16-17)23-7-4-8-24(31-23)30-19-11-9-18(29)10-12-19/h2-14,16,33H,15H2,1H3,(H,30,31).
What are the key properties of 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one?
5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one has a molecular weight of 538.07 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-1-methyl-2-thiophen-3-yl-3H-pyridin-6-one is sourced from PubChem (CID 118384489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).