2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C20H19N3O2S — CID 25351173

IUPAC2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(N[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C20H19N3O2S/c1-11-6-7-14(9-12(11)2)21-13(3)18-22-19(24)17-15(10-26-20(17)23-18)16-5-4-8-25-16/h4-10,13,21H,1-3H3,(H,22,23,24)/t13-/m1/s1
InChIKeyGYABWWRPSMGDHB-CYBMUJFWSA-N
MW365.46 g/mol
LogP5.03
Rot. Bonds4

About 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 25351173) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID25351173
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(N[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C20H19N3O2S/c1-11-6-7-14(9-12(11)2)21-13(3)18-22-19(24)17-15(10-26-20(17)23-18)16-5-4-8-25-16/h4-10,13,21H,1-3H3,(H,22,23,24)/t13-/m1/s1
InChIKeyGYABWWRPSMGDHB-CYBMUJFWSA-N
XLogP5.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60561787
5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55470379
5-(furan-2-yl)-2-[(1R)-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 35423681
3-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42951143
5-(furan-2-yl)-2-[1-[(1-methylpyrazol-3-yl)methylsulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75456629
2-[1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648568
2-(1-chloroethyl)-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084627
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42926038
5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55477304
2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40880777
2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784719

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 25351173) is 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(N[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1C.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GYABWWRPSMGDHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-11-6-7-14(9-12(11)2)21-13(3)18-22-19(24)17-15(10-26-20(17)23-18)16-5-4-8-25-16/h4-10,13,21H,1-3H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 365.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25351173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).