(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one

C24H18N2O4S — CID 25136434

IUPAC(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
SMILESO=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)C[C@@H]2Sc1ccccc1
InChIInChI=1S/C24H18N2O4S/c27-24-23-22(18-8-4-5-9-20(18)30-24)21(31-17-6-2-1-3-7-17)14-19(25-23)15-10-12-16(13-11-15)26(28)29/h1-13,19,21,25H,14H2/t19-,21-/m0/s1
InChIKeyPHTQOZXJVRYLLW-FPOVZHCZSA-N
MW430.49 g/mol
LogP6.09
Rot. Bonds4

About (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one

(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one (PubChem CID 25136434) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
PubChem CID25136434
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
SMILESO=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)C[C@@H]2Sc1ccccc1
InChIInChI=1S/C24H18N2O4S/c27-24-23-22(18-8-4-5-9-20(18)30-24)21(31-17-6-2-1-3-7-17)14-19(25-23)15-10-12-16(13-11-15)26(28)29/h1-13,19,21,25H,14H2/t19-,21-/m0/s1
InChIKeyPHTQOZXJVRYLLW-FPOVZHCZSA-N
XLogP6.09
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one?
The IUPAC name of (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one (CID 25136434) is (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one.
What is the SMILES notation for (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one?
The canonical SMILES for (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one is O=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)C[C@@H]2Sc1ccccc1.
What is the InChIKey of (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one?
The InChIKey is PHTQOZXJVRYLLW-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-24-23-22(18-8-4-5-9-20(18)30-24)21(31-17-6-2-1-3-7-17)14-19(25-23)15-10-12-16(13-11-15)26(28)29/h1-13,19,21,25H,14H2/t19-,21-/m0/s1.
What are the key properties of (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one?
(1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one has a molecular weight of 430.49 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-(4-nitrophenyl)-1-phenylsulfanyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one is sourced from PubChem (CID 25136434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).