methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate

C13H14ClN3O2S — CID 62189751

IUPACmethyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C13H14ClN3O2S/c1-19-13(18)9-3-2-5-17(9)7-10-15-11(14)8-4-6-20-12(8)16-10/h4,6,9H,2-3,5,7H2,1H3
InChIKeyHDASRLAOJZHJCM-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.48
Rot. Bonds3

About methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62189751) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID62189751
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Namemethyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C13H14ClN3O2S/c1-19-13(18)9-3-2-5-17(9)7-10-15-11(14)8-4-6-20-12(8)16-10/h4,6,9H,2-3,5,7H2,1H3
InChIKeyHDASRLAOJZHJCM-UHFFFAOYSA-N
XLogP2.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467372
4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 63623906
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylate
CID 55134425
methyl 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperidine-2-carboxylate
CID 115279213
methyl 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylate
CID 63220623
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
methyl (2S)-1-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 56791543
1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-one
CID 62187422
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]pyrrolidine-2-carboxylate
CID 80657147
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate (CID 62189751) is methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1nc(Cl)c2ccsc2n1.
What is the InChIKey of methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is HDASRLAOJZHJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-19-13(18)9-3-2-5-17(9)7-10-15-11(14)8-4-6-20-12(8)16-10/h4,6,9H,2-3,5,7H2,1H3.
What are the key properties of methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62189751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).