3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile

C23H22N4O2S — CID 78821101

IUPAC3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
SMILESCc1ccc(-c2c(C)sc3nc(CN(CCC#N)Cc4ccco4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-6-8-17(9-7-15)20-16(2)30-23-21(20)22(28)25-19(26-23)14-27(11-4-10-24)13-18-5-3-12-29-18/h3,5-9,12H,4,11,13-14H2,1-2H3,(H,25,26,28)
InChIKeyHUGOVEZBMPQBBM-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.78
Rot. Bonds7

About 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile

3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile (PubChem CID 78821101) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
PubChem CID78821101
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
SMILESCc1ccc(-c2c(C)sc3nc(CN(CCC#N)Cc4ccco4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-6-8-17(9-7-15)20-16(2)30-23-21(20)22(28)25-19(26-23)14-27(11-4-10-24)13-18-5-3-12-29-18/h3,5-9,12H,4,11,13-14H2,1-2H3,(H,25,26,28)
InChIKeyHUGOVEZBMPQBBM-UHFFFAOYSA-N
XLogP4.78
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile (CID 78821101) is 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile is Cc1ccc(-c2c(C)sc3nc(CN(CCC#N)Cc4ccco4)[nH]c(=O)c23)cc1.
What is the InChIKey of 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile?
The InChIKey is HUGOVEZBMPQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-6-8-17(9-7-15)20-16(2)30-23-21(20)22(28)25-19(26-23)14-27(11-4-10-24)13-18-5-3-12-29-18/h3,5-9,12H,4,11,13-14H2,1-2H3,(H,25,26,28).
What are the key properties of 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile?
3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile has a molecular weight of 418.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 78821101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).