2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C19H19ClN2O4S — CID 31208621

IUPAC2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCCOc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C19H19ClN2O4S/c1-12-13(2)27-18-17(12)19(24)22(11-21-18)7-6-16(23)26-9-8-25-15-5-3-4-14(20)10-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNGPUEVKAPRHGJT-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.74
Rot. Bonds7

About 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 31208621) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID31208621
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCCOc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C19H19ClN2O4S/c1-12-13(2)27-18-17(12)19(24)22(11-21-18)7-6-16(23)26-9-8-25-15-5-3-4-14(20)10-15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNGPUEVKAPRHGJT-UHFFFAOYSA-N
XLogP3.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55510774
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
5,6-dimethyl-3-(2-naphthalen-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 46409402
3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7629900
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
2-(3-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562156
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
2-phenoxyethyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411548
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8603271
2-phenoxyethyl 3-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862471

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 31208621) is 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn(CCC(=O)OCCOc3cccc(Cl)c3)c(=O)c2c1C.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is NGPUEVKAPRHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-12-13(2)27-18-17(12)19(24)22(11-21-18)7-6-16(23)26-9-8-25-15-5-3-4-14(20)10-15/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 406.89 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 31208621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).