N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide

C31H22N2O3S — CID 24814677

IUPACN-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccccc3c(=O)c2[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22N2O3S/c34-28-23-18-10-11-19-24(23)37-31-26(28)25(20-12-4-1-5-13-20)27(32-29(35)21-14-6-2-7-15-21)30(36)33(31)22-16-8-3-9-17-22/h1-19,25,27H,(H,32,35)/t25-,27-/m1/s1
InChIKeyNHCTUMYPQXVPFX-XNMGPUDCSA-N
MW502.60 g/mol
LogP5.87
Rot. Bonds4

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

N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (PubChem CID 24814677) has the molecular formula C31H22N2O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
PubChem CID24814677
Molecular FormulaC31H22N2O3S
Molecular Weight502.60 g/mol
Exact Mass502.14
IUPAC NameN-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccccc3c(=O)c2[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22N2O3S/c34-28-23-18-10-11-19-24(23)37-31-26(28)25(20-12-4-1-5-13-20)27(32-29(35)21-14-6-2-7-15-21)30(36)33(31)22-16-8-3-9-17-22/h1-19,25,27H,(H,32,35)/t25-,27-/m1/s1
InChIKeyNHCTUMYPQXVPFX-XNMGPUDCSA-N
XLogP5.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814396
N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814256
N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 15681514
N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723
N-[(4S,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827078
N-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid
CID 10506392
N-[(4S,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135689509
N-[(4R,5R)-3-methyl-1-(4-methylphenyl)-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926740
methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
N-[4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135750287

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (CID 24814677) is N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is O=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccccc3c(=O)c2[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is NHCTUMYPQXVPFX-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H22N2O3S/c34-28-23-18-10-11-19-24(23)37-31-26(28)25(20-12-4-1-5-13-20)27(32-29(35)21-14-6-2-7-15-21)30(36)33(31)22-16-8-3-9-17-22/h1-19,25,27H,(H,32,35)/t25-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 24814677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).