(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

C20H15BrN2O4S2 — CID 55391128

IUPAC(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCOc1ccc(Br)cc1COC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C20H15BrN2O4S2/c1-26-15-5-4-13(21)7-12(15)9-27-17(24)8-23-11-22-19-18(20(23)25)14(10-29-19)16-3-2-6-28-16/h2-7,10-11H,8-9H2,1H3
InChIKeyGDGRJPIBTAILTI-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.70
Rot. Bonds6

About (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 55391128) has the molecular formula C20H15BrN2O4S2 and a molecular weight of 491.39 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID55391128
Molecular FormulaC20H15BrN2O4S2
Molecular Weight491.39 g/mol
Exact Mass489.97
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCOc1ccc(Br)cc1COC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C20H15BrN2O4S2/c1-26-15-5-4-13(21)7-12(15)9-27-17(24)8-23-11-22-19-18(20(23)25)14(10-29-19)16-3-2-6-28-16/h2-7,10-11H,8-9H2,1H3
InChIKeyGDGRJPIBTAILTI-UHFFFAOYSA-N
XLogP4.70
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55423064
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55450178
4-ethoxy-3-methoxy-N'-[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]benzohydrazide
CID 26784289
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
methyl 2-[2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986049
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368877
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 43022059

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 55391128) is (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is COc1ccc(Br)cc1COC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is GDGRJPIBTAILTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S2/c1-26-15-5-4-13(21)7-12(15)9-27-17(24)8-23-11-22-19-18(20(23)25)14(10-29-19)16-3-2-6-28-16/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
(5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 491.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).