2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide

C18H22N4O2S — CID 51323480

IUPAC2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(C/C1=N/NC(=O)Cn1cnc3ccsc3c1=O)C2(C)C
InChIInChI=1S/C18H22N4O2S/c1-17(2)11-4-6-18(17,3)13(8-11)20-21-14(23)9-22-10-19-12-5-7-25-15(12)16(22)24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,21,23)/b20-13-
InChIKeyYHTJEAIPEKUTOI-MOSHPQCFSA-N
MW358.47 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide

2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide (PubChem CID 51323480) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
PubChem CID51323480
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(C/C1=N/NC(=O)Cn1cnc3ccsc3c1=O)C2(C)C
InChIInChI=1S/C18H22N4O2S/c1-17(2)11-4-6-18(17,3)13(8-11)20-21-14(23)9-22-10-19-12-5-7-25-15(12)16(22)24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,21,23)/b20-13-
InChIKeyYHTJEAIPEKUTOI-MOSHPQCFSA-N
XLogP2.78
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The IUPAC name of 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide (CID 51323480) is 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide.
What is the SMILES notation for 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The canonical SMILES for 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide is CC12CCC(C/C1=N/NC(=O)Cn1cnc3ccsc3c1=O)C2(C)C.
What is the InChIKey of 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The InChIKey is YHTJEAIPEKUTOI-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-17(2)11-4-6-18(17,3)13(8-11)20-21-14(23)9-22-10-19-12-5-7-25-15(12)16(22)24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,21,23)/b20-13-.
What are the key properties of 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide has a molecular weight of 358.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide is sourced from PubChem (CID 51323480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).