4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

C11H13ClN4O2S — CID 151274683

IUPAC4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Cl)nc3c2SCC3)CC1
InChIInChI=1S/C11H13ClN4O2S/c12-10-13-7-1-6-19-8(7)9(14-10)15-2-4-16(5-3-15)11(17)18/h1-6H2,(H,17,18)
InChIKeyNXCLOYHZEMRJTB-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.58
Rot. Bonds1

About 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 151274683) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID151274683
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(Cl)nc3c2SCC3)CC1
InChIInChI=1S/C11H13ClN4O2S/c12-10-13-7-1-6-19-8(7)9(14-10)15-2-4-16(5-3-15)11(17)18/h1-6H2,(H,17,18)
InChIKeyNXCLOYHZEMRJTB-UHFFFAOYSA-N
XLogP1.58
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 151274683) is 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(Cl)nc3c2SCC3)CC1.
What is the InChIKey of 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is NXCLOYHZEMRJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c12-10-13-7-1-6-19-8(7)9(14-10)15-2-4-16(5-3-15)11(17)18/h1-6H2,(H,17,18).
What are the key properties of 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 300.77 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 151274683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).