2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H23N3O4S — CID 42839852

IUPAC2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C20H23N3O4S/c1-4-7-26-12-15(24)9-23(10-16-6-5-8-27-16)11-17-21-19(25)18-13(2)14(3)28-20(18)22-17/h1,5-6,8,15,24H,7,9-12H2,2-3H3,(H,21,22,25)
InChIKeyPBDDJGQITUJUEF-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.21
Rot. Bonds9

About 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839852) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839852
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C20H23N3O4S/c1-4-7-26-12-15(24)9-23(10-16-6-5-8-27-16)11-17-21-19(25)18-13(2)14(3)28-20(18)22-17/h1,5-6,8,15,24H,7,9-12H2,2-3H3,(H,21,22,25)
InChIKeyPBDDJGQITUJUEF-UHFFFAOYSA-N
XLogP2.21
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[furan-2-ylmethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839451
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839853
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195724
propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018664
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195768
2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194477
2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018755
2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840001
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194330

Frequently Asked Questions

What is the IUPAC name of 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839852) is 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)Cc1ccco1.
What is the InChIKey of 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PBDDJGQITUJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-7-26-12-15(24)9-23(10-16-6-5-8-27-16)11-17-21-19(25)18-13(2)14(3)28-20(18)22-17/h1,5-6,8,15,24H,7,9-12H2,2-3H3,(H,21,22,25).
What are the key properties of 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).