ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C11H13N3O3S — CID 133059123

IUPACethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(OC)nc(SC)nc2[nH]1
InChIInChI=1S/C11H13N3O3S/c1-4-17-10(15)7-5-6-8(12-7)13-11(18-3)14-9(6)16-2/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyPTMAZBBNMULICI-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.87
Rot. Bonds4

About ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133059123) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID133059123
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Nameethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(OC)nc(SC)nc2[nH]1
InChIInChI=1S/C11H13N3O3S/c1-4-17-10(15)7-5-6-8(12-7)13-11(18-3)14-9(6)16-2/h5H,4H2,1-3H3,(H,12,13,14)
InChIKeyPTMAZBBNMULICI-UHFFFAOYSA-N
XLogP1.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methoxy-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 133061748
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 69277954
ethyl 7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 168946890
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 6-chloro-7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 164549234
ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
CID 12999150
ethyl 2-ethylsulfonyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10589188
ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
ethyl 5-ethyl-1-oxo-2H-2,7-naphthyridine-3-carboxylate
CID 134913204
ethyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490277
ethyl 6-(difluoromethyl)-2,3-dimethoxypyridine-4-carboxylate
CID 134670769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 133059123) is ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(OC)nc(SC)nc2[nH]1.
What is the InChIKey of ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PTMAZBBNMULICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-4-17-10(15)7-5-6-8(12-7)13-11(18-3)14-9(6)16-2/h5H,4H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133059123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).