3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C21H18ClNO5S — CID 25282544

IUPAC3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C21H18ClNO5S/c22-14-3-1-13(2-4-14)18-10-27-21-16(20(18)24)5-6-19-17(21)9-23(12-28-19)15-7-8-29(25,26)11-15/h1-6,10,15H,7-9,11-12H2/t15-/m0/s1
InChIKeyAHPNFINIHCPMPG-HNNXBMFYSA-N
MW431.90 g/mol
LogP3.45
Rot. Bonds2

About 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 25282544) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID25282544
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C21H18ClNO5S/c22-14-3-1-13(2-4-14)18-10-27-21-16(20(18)24)5-6-19-17(21)9-23(12-28-19)15-7-8-29(25,26)11-15/h1-6,10,15H,7-9,11-12H2/t15-/m0/s1
InChIKeyAHPNFINIHCPMPG-HNNXBMFYSA-N
XLogP3.45
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 25282544) is 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3.
What is the InChIKey of 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is AHPNFINIHCPMPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c22-14-3-1-13(2-4-14)18-10-27-21-16(20(18)24)5-6-19-17(21)9-23(12-28-19)15-7-8-29(25,26)11-15/h1-6,10,15H,7-9,11-12H2/t15-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 431.90 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 25282544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).