5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H21N3O2S2 — CID 42926038

IUPAC5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(CN(C)C(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13(24(2)11-14-6-8-15(27-3)9-7-14)19-22-20(25)18-16(12-28-21(18)23-19)17-5-4-10-26-17/h4-10,12-13H,11H2,1-3H3,(H,22,23,25)
InChIKeyBABSLUZLZIQUEH-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.16
Rot. Bonds6

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

5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42926038) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42926038
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(CN(C)C(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13(24(2)11-14-6-8-15(27-3)9-7-14)19-22-20(25)18-16(12-28-21(18)23-19)17-5-4-10-26-17/h4-10,12-13H,11H2,1-3H3,(H,22,23,25)
InChIKeyBABSLUZLZIQUEH-UHFFFAOYSA-N
XLogP5.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42926038) is 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CSc1ccc(CN(C)C(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BABSLUZLZIQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13(24(2)11-14-6-8-15(27-3)9-7-14)19-22-20(25)18-16(12-28-21(18)23-19)17-5-4-10-26-17/h4-10,12-13H,11H2,1-3H3,(H,22,23,25).
What are the key properties of 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42926038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).