methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C15H11ClN2O3S — CID 17403488

IUPACmethyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C15H11ClN2O3S/c1-21-13(19)7-18-8-17-11-6-12(22-14(11)15(18)20)9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3
InChIKeyYHGFXHIAOPQHKE-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.95
Rot. Bonds3

About methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 17403488) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID17403488
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Namemethyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C15H11ClN2O3S/c1-21-13(19)7-18-8-17-11-6-12(22-14(11)15(18)20)9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3
InChIKeyYHGFXHIAOPQHKE-UHFFFAOYSA-N
XLogP2.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 17403488) is methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is COC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O.
What is the InChIKey of methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is YHGFXHIAOPQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-21-13(19)7-18-8-17-11-6-12(22-14(11)15(18)20)9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 334.78 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 17403488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).