4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile

C25H21N3O4S — CID 159695601

IUPAC4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile
SMILESCOc1cccc(CCC(=O)c2nc3scc(COCc4ccc(C#N)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H21N3O4S/c1-31-20-4-2-3-16(11-20)9-10-21(29)23-27-24(30)22-19(15-33-25(22)28-23)14-32-13-18-7-5-17(12-26)6-8-18/h2-8,11,15H,9-10,13-14H2,1H3,(H,27,28,30)
InChIKeyMWYRGTFFKSVFCH-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.40
Rot. Bonds9

About 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile

4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile (PubChem CID 159695601) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile
PubChem CID159695601
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile
SMILESCOc1cccc(CCC(=O)c2nc3scc(COCc4ccc(C#N)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H21N3O4S/c1-31-20-4-2-3-16(11-20)9-10-21(29)23-27-24(30)22-19(15-33-25(22)28-23)14-32-13-18-7-5-17(12-26)6-8-18/h2-8,11,15H,9-10,13-14H2,1H3,(H,27,28,30)
InChIKeyMWYRGTFFKSVFCH-UHFFFAOYSA-N
XLogP4.40
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[3-(4-fluoro-3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 153179144
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 157156137
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile?
The IUPAC name of 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile (CID 159695601) is 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile is COc1cccc(CCC(=O)c2nc3scc(COCc4ccc(C#N)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile?
The InChIKey is MWYRGTFFKSVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-31-20-4-2-3-16(11-20)9-10-21(29)23-27-24(30)22-19(15-33-25(22)28-23)14-32-13-18-7-5-17(12-26)6-8-18/h2-8,11,15H,9-10,13-14H2,1H3,(H,27,28,30).
What are the key properties of 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile?
4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile has a molecular weight of 459.53 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 159695601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).