6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H17N3OS — CID 24715781

IUPAC6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCNCc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C13H17N3OS/c1-4-5-14-7-11-15-12(17)9-6-10(8(2)3)18-13(9)16-11/h4,6,8,14H,1,5,7H2,2-3H3,(H,15,16,17)
InChIKeyWWHLWCLSKUTWGQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.38
Rot. Bonds5

About 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24715781) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24715781
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCNCc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C13H17N3OS/c1-4-5-14-7-11-15-12(17)9-6-10(8(2)3)18-13(9)16-11/h4,6,8,14H,1,5,7H2,2-3H3,(H,15,16,17)
InChIKeyWWHLWCLSKUTWGQ-UHFFFAOYSA-N
XLogP2.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 24715781) is 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCNCc1nc2sc(C(C)C)cc2c(=O)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WWHLWCLSKUTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-5-14-7-11-15-12(17)9-6-10(8(2)3)18-13(9)16-11/h4,6,8,14H,1,5,7H2,2-3H3,(H,15,16,17).
What are the key properties of 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 263.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-[(prop-2-enylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24715781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).