2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one

C12H12N2OS — CID 46201189

IUPAC2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one
SMILESC#CCn1c(C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H12N2OS/c1-5-6-14-9(4)13-11-10(12(14)15)7(2)8(3)16-11/h1H,6H2,2-4H3
InChIKeyAGRWNSORBOAUIP-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.02
Rot. Bonds1

About 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one

2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46201189) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one
PubChem CID46201189
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one
SMILESC#CCn1c(C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H12N2OS/c1-5-6-14-9(4)13-11-10(12(14)15)7(2)8(3)16-11/h1H,6H2,2-4H3
InChIKeyAGRWNSORBOAUIP-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
1,2,3,6,7,8,9,10-Octahydro-12H-cyclopenta[4',5']thieno[2',3':4,5]pyrimido[1,2-a]azepin-12-one
CID 621392
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
1,2,3,4,5,8,9,10,11,12-decahydro-14H-cyclohepta[4',5']thieno[2',3':4,5]pyrimido[1,2-a]azepin-14-one
CID 724238
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2409212
4-methyl-2-oxo-N-pentan-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 4885208
N,N-dimethyl-N'-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)imidoformamide
CID 9632285
1,2,3,5,6,7-Hexahydro-9-thia-4a,8-diaza-cyclopenta[a]-s-indacen-4-one
CID 615939
2,3,6,7,8,9-Hexahydro-1H,11H-cyclopenta[4,5]thieno[2,3-d]pyrido[1,2-a]pyrimidin-11-one
CID 618745
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one (CID 46201189) is 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one is C#CCn1c(C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AGRWNSORBOAUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-5-6-14-9(4)13-11-10(12(14)15)7(2)8(3)16-11/h1H,6H2,2-4H3.
What are the key properties of 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one?
2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46201189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).