methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

C12H11N3O2S — CID 114741511

IUPACmethyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccsc2)nc2c1CNC2
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)10-8-4-13-5-9(8)14-11(15-10)7-2-3-18-6-7/h2-3,6,13H,4-5H2,1H3
InChIKeyIUPHHOQOWQUARR-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741511) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741511
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccsc2)nc2c1CNC2
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)10-8-4-13-5-9(8)14-11(15-10)7-2-3-18-6-7/h2-3,6,13H,4-5H2,1H3
InChIKeyIUPHHOQOWQUARR-UHFFFAOYSA-N
XLogP1.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738138
2-thiophen-3-yl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941342
methyl 2-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738183
methyl 2-amino-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271123
methyl 2-(1-methoxycyclobutyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741573
methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738243
methyl 2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738174
methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741522
methyl 2,3-dihydro-1H-pyrrolo[3,4-c]quinoline-4-carboxylate
CID 156634566
methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738247
methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741475
methyl 3-thiophen-3-yl-1H-pyrrole-2-carboxylate
CID 137333247

Frequently Asked Questions

What is the IUPAC name of methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (CID 114741511) is methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccsc2)nc2c1CNC2.
What is the InChIKey of methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is IUPHHOQOWQUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-12(16)10-8-4-13-5-9(8)14-11(15-10)7-2-3-18-6-7/h2-3,6,13H,4-5H2,1H3.
What are the key properties of methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).