4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

C24H21N3O3S — CID 143449945

IUPAC4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCC(C)C
InChIInChI=1S/C24H21N3O3S/c1-15(2)13-30-20-9-8-18(10-21(20)29-3)27-14-26-19-11-22(31-23(19)24(27)28)17-6-4-16(12-25)5-7-17/h4-11,14-15H,13H2,1-3H3
InChIKeyNNHMMGOAALQHJU-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.03
Rot. Bonds6

About 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 143449945) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID143449945
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCC(C)C
InChIInChI=1S/C24H21N3O3S/c1-15(2)13-30-20-9-8-18(10-21(20)29-3)27-14-26-19-11-22(31-23(19)24(27)28)17-6-4-16(12-25)5-7-17/h4-11,14-15H,13H2,1-3H3
InChIKeyNNHMMGOAALQHJU-UHFFFAOYSA-N
XLogP5.03
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980887
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
(2S,4R)-2-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69374499
6-(4-hydroxyphenyl)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 123876762
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
CID 16718744
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
CID 58858098
6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
CID 58851842

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 143449945) is 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is COc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCC(C)C.
What is the InChIKey of 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is NNHMMGOAALQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15(2)13-30-20-9-8-18(10-21(20)29-3)27-14-26-19-11-22(31-23(19)24(27)28)17-6-4-16(12-25)5-7-17/h4-11,14-15H,13H2,1-3H3.
What are the key properties of 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 431.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 143449945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).