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

C18H21NO5S — CID 41024761

IUPAC9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C18H21NO5S/c1-2-3-12-8-17(20)24-18-14(12)4-5-16-15(18)9-19(11-23-16)13-6-7-25(21,22)10-13/h4-5,8,13H,2-3,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyYRTQNLPWJNVCGP-ZDUSSCGKSA-N
MW363.44 g/mol
LogP2.08
Rot. Bonds3

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

9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 41024761) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID41024761
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3
InChIInChI=1S/C18H21NO5S/c1-2-3-12-8-17(20)24-18-14(12)4-5-16-15(18)9-19(11-23-16)13-6-7-25(21,22)10-13/h4-5,8,13H,2-3,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyYRTQNLPWJNVCGP-ZDUSSCGKSA-N
XLogP2.08
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 944874
4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3751746
3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282544
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2021999
4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4894986
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103
9-cyclopropyl-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282422
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7646810
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276382
(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 41024761) is 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3.
What is the InChIKey of 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is YRTQNLPWJNVCGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-2-3-12-8-17(20)24-18-14(12)4-5-16-15(18)9-19(11-23-16)13-6-7-25(21,22)10-13/h4-5,8,13H,2-3,6-7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 363.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 41024761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).