N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide

C31H20ClN3O5S — CID 24814256

IUPACN-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H20ClN3O5S/c32-20-13-16-24-23(17-20)28(36)26-25(18-11-14-22(15-12-18)35(39)40)27(33-29(37)19-7-3-1-4-8-19)30(38)34(31(26)41-24)21-9-5-2-6-10-21/h1-17,25,27H,(H,33,37)/t25-,27-/m1/s1
InChIKeyLJOLWRBNBKIRAU-XNMGPUDCSA-N
MW582.04 g/mol
LogP6.43
Rot. Bonds5

About N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide

N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (PubChem CID 24814256) has the molecular formula C31H20ClN3O5S and a molecular weight of 582.04 g/mol. Its IUPAC name is N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
PubChem CID24814256
Molecular FormulaC31H20ClN3O5S
Molecular Weight582.04 g/mol
Exact Mass581.08
IUPAC NameN-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C31H20ClN3O5S/c32-20-13-16-24-23(17-20)28(36)26-25(18-11-14-22(15-12-18)35(39)40)27(33-29(37)19-7-3-1-4-8-19)30(38)34(31(26)41-24)21-9-5-2-6-10-21/h1-17,25,27H,(H,33,37)/t25-,27-/m1/s1
InChIKeyLJOLWRBNBKIRAU-XNMGPUDCSA-N
XLogP6.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814677
methyl (6R,7R)-6-benzamido-7-(4-nitrophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739636
N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
CID 98946136
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
3-benzamido-5-nitro-2-oxo-3H-indole-1-carboxamide
CID 174532722
2-(4-acetylphenyl)-7-chloro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853052
methyl (6R,7S)-6-benzamido-7-(4-chlorophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739113
N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 15681514
(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67793964
(3R,4R)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 67794242
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 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) is N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-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)c2sc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is LJOLWRBNBKIRAU-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H20ClN3O5S/c32-20-13-16-24-23(17-20)28(36)26-25(18-11-14-22(15-12-18)35(39)40)27(33-29(37)19-7-3-1-4-8-19)30(38)34(31(26)41-24)21-9-5-2-6-10-21/h1-17,25,27H,(H,33,37)/t25-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 582.04 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-7-chloro-4-(4-nitrophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 24814256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).