methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate

C12H12ClN5O2S — CID 176913261

IUPACmethyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(Nc2nc(Cl)nc3c2SCC3)cn1
InChIInChI=1S/C12H12ClN5O2S/c1-20-9(19)6-18-5-7(4-14-18)15-11-10-8(2-3-21-10)16-12(13)17-11/h4-5H,2-3,6H2,1H3,(H,15,16,17)
InChIKeyVGOPABKCPJYVBA-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate

methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate (PubChem CID 176913261) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate
PubChem CID176913261
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Namemethyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(Nc2nc(Cl)nc3c2SCC3)cn1
InChIInChI=1S/C12H12ClN5O2S/c1-20-9(19)6-18-5-7(4-14-18)15-11-10-8(2-3-21-10)16-12(13)17-11/h4-5H,2-3,6H2,1H3,(H,15,16,17)
InChIKeyVGOPABKCPJYVBA-UHFFFAOYSA-N
XLogP1.89
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate (CID 176913261) is methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate is COC(=O)Cn1cc(Nc2nc(Cl)nc3c2SCC3)cn1.
What is the InChIKey of methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate?
The InChIKey is VGOPABKCPJYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c1-20-9(19)6-18-5-7(4-14-18)15-11-10-8(2-3-21-10)16-12(13)17-11/h4-5H,2-3,6H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate?
methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate has a molecular weight of 325.78 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 176913261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).