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

C31H21ClN2O3S — CID 24814396

IUPACN-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C31H21ClN2O3S/c32-21-17-15-19(16-18-21)25-26-28(35)23-13-7-8-14-24(23)38-31(26)34(22-11-5-2-6-12-22)30(37)27(25)33-29(36)20-9-3-1-4-10-20/h1-18,25,27H,(H,33,36)/t25-,27-/m1/s1
InChIKeySHDZULVRDHQTNK-XNMGPUDCSA-N
MW537.04 g/mol
LogP6.52
Rot. Bonds4

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

N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (PubChem CID 24814396) has the molecular formula C31H21ClN2O3S and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
PubChem CID24814396
Molecular FormulaC31H21ClN2O3S
Molecular Weight537.04 g/mol
Exact Mass536.10
IUPAC NameN-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N(c2ccccc2)c2sc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C31H21ClN2O3S/c32-21-17-15-19(16-18-21)25-26-28(35)23-13-7-8-14-24(23)38-31(26)34(22-11-5-2-6-12-22)30(37)27(25)33-29(36)20-9-3-1-4-10-20/h1-18,25,27H,(H,33,36)/t25-,27-/m1/s1
InChIKeySHDZULVRDHQTNK-XNMGPUDCSA-N
XLogP6.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814677
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-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 10624666
4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
CID 4905212
methyl (6R,7S)-6-benzamido-7-(4-chlorophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739113
2-amino-7-chloro-4-(4-chlorophenyl)-5-oxo-1-phenyl-4H-thiochromeno[2,3-b]pyridine-3-carbonitrile
CID 101490775
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
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
4-chloro-N-[(4R)-2,5-dioxo-1-phenyl-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 42559353
4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135616609

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide (CID 24814396) is N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[(3R,4R)-4-(4-chlorophenyl)-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)c2sc3ccccc3c(=O)c2[C@H]1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is SHDZULVRDHQTNK-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H21ClN2O3S/c32-21-17-15-19(16-18-21)25-26-28(35)23-13-7-8-14-24(23)38-31(26)34(22-11-5-2-6-12-22)30(37)27(25)33-29(36)20-9-3-1-4-10-20/h1-18,25,27H,(H,33,36)/t25-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide?
N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 537.04 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 24814396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).