2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H21N3OS — CID 39147152

IUPAC2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCNCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H21N3OS/c1-2-3-7-10-19-12-16-20-17(22)14-11-15(23-18(14)21-16)13-8-5-4-6-9-13/h4-6,8-9,11,19H,2-3,7,10,12H2,1H3,(H,20,21,22)
InChIKeyWHSLJBCIGZPPKM-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.93
Rot. Bonds7

About 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 39147152) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID39147152
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCNCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C18H21N3OS/c1-2-3-7-10-19-12-16-20-17(22)14-11-15(23-18(14)21-16)13-8-5-4-6-9-13/h4-6,8-9,11,19H,2-3,7,10,12H2,1H3,(H,20,21,22)
InChIKeyWHSLJBCIGZPPKM-UHFFFAOYSA-N
XLogP3.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
2-[[methyl-[(2R)-1-methylsulfanylbutan-2-yl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97256597
N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8929166
2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065003
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 95528669
2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97314474
2-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46444147
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 124730751
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55838450
2-(4-fluorophenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268728

Frequently Asked Questions

What is the IUPAC name of 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 39147152) is 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCCCCNCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WHSLJBCIGZPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-3-7-10-19-12-16-20-17(22)14-11-15(23-18(14)21-16)13-8-5-4-6-9-13/h4-6,8-9,11,19H,2-3,7,10,12H2,1H3,(H,20,21,22).
What are the key properties of 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 327.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39147152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).