1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

C18H17NO4S — CID 90363864

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H17NO4S/c1-22-16-3-2-8-19-18(16)14(21)6-5-13(20)12-4-7-15-17(11-12)24-10-9-23-15/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyLRBXDEJMNHGERB-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.42
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (PubChem CID 90363864) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
PubChem CID90363864
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H17NO4S/c1-22-16-3-2-8-19-18(16)14(21)6-5-13(20)12-4-7-15-17(11-12)24-10-9-23-15/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyLRBXDEJMNHGERB-UHFFFAOYSA-N
XLogP3.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (CID 90363864) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The InChIKey is LRBXDEJMNHGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-22-16-3-2-8-19-18(16)14(21)6-5-13(20)12-4-7-15-17(11-12)24-10-9-23-15/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione has a molecular weight of 343.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).