2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C19H16ClN3O2S — CID 18197556

IUPAC2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1cccc(Cl)c1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C19H16ClN3O2S/c1-23(9-12-4-2-5-13(20)8-12)10-16-21-18(24)17-14(11-26-19(17)22-16)15-6-3-7-25-15/h2-8,11H,9-10H2,1H3,(H,21,22,24)
InChIKeyMFKAOLXUTRSIDO-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.53
Rot. Bonds5

About 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18197556) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18197556
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1cccc(Cl)c1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C19H16ClN3O2S/c1-23(9-12-4-2-5-13(20)8-12)10-16-21-18(24)17-14(11-26-19(17)22-16)15-6-3-7-25-15/h2-8,11H,9-10H2,1H3,(H,21,22,24)
InChIKeyMFKAOLXUTRSIDO-UHFFFAOYSA-N
XLogP4.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
N-(2-chlorophenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide
CID 18197551
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 18197538
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197516
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8784607
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023090
N-(4-bromo-2-methylphenyl)-2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]acetamide
CID 17434613
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839671
[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8784654
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18138026

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 18197556) is 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is CN(Cc1cccc(Cl)c1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MFKAOLXUTRSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-23(9-12-4-2-5-13(20)8-12)10-16-21-18(24)17-14(11-26-19(17)22-16)15-6-3-7-25-15/h2-8,11H,9-10H2,1H3,(H,21,22,24).
What are the key properties of 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18197556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).