N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C21H25N5O2S — CID 133367069

IUPACN-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(COC)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-22-21(27)26-11-9-25(10-12-26)19-18-16(15-7-5-4-6-8-15)14-29-20(18)24-17(23-19)13-28-2/h4-8,14H,3,9-13H2,1-2H3,(H,22,27)
InChIKeyAIYJDAAEFWANGM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.36
Rot. Bonds5

About N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 133367069) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID133367069
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(COC)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C21H25N5O2S/c1-3-22-21(27)26-11-9-25(10-12-26)19-18-16(15-7-5-4-6-8-15)14-29-20(18)24-17(23-19)13-28-2/h4-8,14H,3,9-13H2,1-2H3,(H,22,27)
InChIKeyAIYJDAAEFWANGM-UHFFFAOYSA-N
XLogP3.36
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 133367069) is N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(COC)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is AIYJDAAEFWANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-22-21(27)26-11-9-25(10-12-26)19-18-16(15-7-5-4-6-8-15)14-29-20(18)24-17(23-19)13-28-2/h4-8,14H,3,9-13H2,1-2H3,(H,22,27).
What are the key properties of N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 133367069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).