6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

C17H16N4O2S — CID 18095960

IUPAC6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1sc2ncnc(Nc3ccc4c(c3)NC(=O)C(C)O4)c2c1C
InChIInChI=1S/C17H16N4O2S/c1-8-10(3)24-17-14(8)15(18-7-19-17)20-11-4-5-13-12(6-11)21-16(22)9(2)23-13/h4-7,9H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyNIDZUSAYIMFHOI-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.77
Rot. Bonds2

About 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 18095960) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID18095960
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1sc2ncnc(Nc3ccc4c(c3)NC(=O)C(C)O4)c2c1C
InChIInChI=1S/C17H16N4O2S/c1-8-10(3)24-17-14(8)15(18-7-19-17)20-11-4-5-13-12(6-11)21-16(22)9(2)23-13/h4-7,9H,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyNIDZUSAYIMFHOI-UHFFFAOYSA-N
XLogP3.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 18095960) is 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is Cc1sc2ncnc(Nc3ccc4c(c3)NC(=O)C(C)O4)c2c1C.
What is the InChIKey of 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NIDZUSAYIMFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-8-10(3)24-17-14(8)15(18-7-19-17)20-11-4-5-13-12(6-11)21-16(22)9(2)23-13/h4-7,9H,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 340.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18095960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).