N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide

C31H20ClFN2O3S — CID 24812963

IUPACN-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3cc(Cl)ccc3c(=O)c2[C@H]1c1ccccc1F)c1ccccc1
InChIInChI=1S/C31H20ClFN2O3S/c32-19-15-16-22-24(17-19)39-31-26(28(22)36)25(21-13-7-8-14-23(21)33)27(34-29(37)18-9-3-1-4-10-18)30(38)35(31)20-11-5-2-6-12-20/h1-17,25,27H,(H,34,37)/t25-,27-/m1/s1
InChIKeyLQGUHRZPYBVUHU-XNMGPUDCSA-N
MW555.03 g/mol
LogP6.66
Rot. Bonds4

About N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide

N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (PubChem CID 24812963) has the molecular formula C31H20ClFN2O3S and a molecular weight of 555.03 g/mol. Its IUPAC name is N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
PubChem CID24812963
Molecular FormulaC31H20ClFN2O3S
Molecular Weight555.03 g/mol
Exact Mass554.09
IUPAC NameN-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3cc(Cl)ccc3c(=O)c2[C@H]1c1ccccc1F)c1ccccc1
InChIInChI=1S/C31H20ClFN2O3S/c32-19-15-16-22-24(17-19)39-31-26(28(22)36)25(21-13-7-8-14-23(21)33)27(34-29(37)18-9-3-1-4-10-18)30(38)35(31)20-11-5-2-6-12-20/h1-17,25,27H,(H,34,37)/t25-,27-/m1/s1
InChIKeyLQGUHRZPYBVUHU-XNMGPUDCSA-N
XLogP6.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (CID 24812963) is N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is O=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3cc(Cl)ccc3c(=O)c2[C@H]1c1ccccc1F)c1ccccc1.
What is the InChIKey of N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is LQGUHRZPYBVUHU-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H20ClFN2O3S/c32-19-15-16-22-24(17-19)39-31-26(28(22)36)25(21-13-7-8-14-23(21)33)27(34-29(37)18-9-3-1-4-10-18)30(38)35(31)20-11-5-2-6-12-20/h1-17,25,27H,(H,34,37)/t25-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 555.03 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-8-chloro-4-(2-fluorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 24812963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).