2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile

C23H19N3O3S — CID 59351471

IUPAC2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile
SMILESCCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1
InChIInChI=1S/C23H19N3O3S/c1-3-17-11-19-21(27)25-23(28)26(22(19)30-17)13-16-9-8-14(10-20(16)29-2)18-7-5-4-6-15(18)12-24/h4-11H,3,13H2,1-2H3,(H,25,27,28)
InChIKeyOSRVHPQXOQQOGX-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile

2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile (PubChem CID 59351471) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile
PubChem CID59351471
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile
SMILESCCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1
InChIInChI=1S/C23H19N3O3S/c1-3-17-11-19-21(27)25-23(28)26(22(19)30-17)13-16-9-8-14(10-20(16)29-2)18-7-5-4-6-15(18)12-24/h4-11H,3,13H2,1-2H3,(H,25,27,28)
InChIKeyOSRVHPQXOQQOGX-UHFFFAOYSA-N
XLogP3.91
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile with MolForge

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Related Compounds

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-7-carbonitrile
CID 10839391
2-mercapto-6-(3-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1327115
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile
CID 10553701
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 10644505
CID 16806298
CID 16806298
2-{[3-(3-Methoxyphenyl)-5,6-dimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-1-YL]methyl}benzonitrile
CID 15988041
(5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 902447
2-{[3-(3-methoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]methyl}benzonitrile
CID 15989088
5-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 57396632
3-benzyl-5-(3,4-dimethoxyphenyl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 1047877
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 3518448
2-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 3832712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile?
The IUPAC name of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile (CID 59351471) is 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile?
The canonical SMILES for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile is CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1.
What is the InChIKey of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile?
The InChIKey is OSRVHPQXOQQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-3-17-11-19-21(27)25-23(28)26(22(19)30-17)13-16-9-8-14(10-20(16)29-2)18-7-5-4-6-15(18)12-24/h4-11H,3,13H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile?
2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]benzonitrile is sourced from PubChem (CID 59351471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).