methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate

C15H14N2O2S2 — CID 1488853

IUPACmethyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc2c(n1)-c1cc(C)ccc1SC2
InChIInChI=1S/C15H14N2O2S2/c1-9-3-4-12-11(5-9)14-10(7-20-12)6-16-15(17-14)21-8-13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyVGYMXKYPOZAVJY-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 1488853) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID1488853
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc2c(n1)-c1cc(C)ccc1SC2
InChIInChI=1S/C15H14N2O2S2/c1-9-3-4-12-11(5-9)14-10(7-20-12)6-16-15(17-14)21-8-13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyVGYMXKYPOZAVJY-UHFFFAOYSA-N
XLogP3.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 1488853) is methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1ncc2c(n1)-c1cc(C)ccc1SC2.
What is the InChIKey of methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is VGYMXKYPOZAVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-9-3-4-12-11(5-9)14-10(7-20-12)6-16-15(17-14)21-8-13(18)19-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 318.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 1488853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).