(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one

C16H16N2O4 — CID 712003

IUPAC(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)n1
InChIInChI=1S/C16H16N2O4/c1-9-5-4-6-12(17-9)18-15-10-7-8-11(20-2)14(21-3)13(10)16(19)22-15/h4-8,15H,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyMIMUMQVICHCVGD-HNNXBMFYSA-N
MW300.31 g/mol
LogP2.69
Rot. Bonds4

About (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one (PubChem CID 712003) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
PubChem CID712003
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)n1
InChIInChI=1S/C16H16N2O4/c1-9-5-4-6-12(17-9)18-15-10-7-8-11(20-2)14(21-3)13(10)16(19)22-15/h4-8,15H,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyMIMUMQVICHCVGD-HNNXBMFYSA-N
XLogP2.69
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one (CID 712003) is (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(C)n1.
What is the InChIKey of (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
The InChIKey is MIMUMQVICHCVGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-5-4-6-12(17-9)18-15-10-7-8-11(20-2)14(21-3)13(10)16(19)22-15/h4-8,15H,1-3H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one has a molecular weight of 300.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 712003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).