2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

C23H19ClN4OS — CID 4824810

IUPAC2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCN(Cc1ccc(Cl)cc1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C23H19ClN4OS/c1-27(13-16-7-9-18(24)10-8-16)14-20-26-22-21(23(29)28(20)12-11-25)19(15-30-22)17-5-3-2-4-6-17/h2-10,15H,12-14H2,1H3
InChIKeyMYVJNAWXCJMJNJ-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.93
Rot. Bonds6

About 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 4824810) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID4824810
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCN(Cc1ccc(Cl)cc1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C23H19ClN4OS/c1-27(13-16-7-9-18(24)10-8-16)14-20-26-22-21(23(29)28(20)12-11-25)19(15-30-22)17-5-3-2-4-6-17/h2-10,15H,12-14H2,1H3
InChIKeyMYVJNAWXCJMJNJ-UHFFFAOYSA-N
XLogP4.93
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824818
[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
CID 9292088
2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824578
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 124838131
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
2-[2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 24591180
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
CID 17448219

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 4824810) is 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is CN(Cc1ccc(Cl)cc1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N.
What is the InChIKey of 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is MYVJNAWXCJMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-27(13-16-7-9-18(24)10-8-16)14-20-26-22-21(23(29)28(20)12-11-25)19(15-30-22)17-5-3-2-4-6-17/h2-10,15H,12-14H2,1H3.
What are the key properties of 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 434.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 4824810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).