2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile

C16H13N3O2S — CID 39159315

IUPAC2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1cccc(-c2c(C)sc3ncn(CC#N)c(=O)c23)c1
InChIInChI=1S/C16H13N3O2S/c1-10-13(11-4-3-5-12(8-11)21-2)14-15(22-10)18-9-19(7-6-17)16(14)20/h3-5,8-9H,7H2,1-2H3
InChIKeyRTMUIWORSLEMJX-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.97
Rot. Bonds3

About 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile

2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 39159315) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID39159315
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1cccc(-c2c(C)sc3ncn(CC#N)c(=O)c23)c1
InChIInChI=1S/C16H13N3O2S/c1-10-13(11-4-3-5-12(8-11)21-2)14-15(22-10)18-9-19(7-6-17)16(14)20/h3-5,8-9H,7H2,1-2H3
InChIKeyRTMUIWORSLEMJX-UHFFFAOYSA-N
XLogP2.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 23408950
3-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39159035
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 7731798
tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 145086488
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
3-[5-(4-methoxy-3-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900889
4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573304
2-(6-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 39159312
5-(3-methoxyphenyl)-6-methyl-2-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868102
3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598192
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885678

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 39159315) is 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile is COc1cccc(-c2c(C)sc3ncn(CC#N)c(=O)c23)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is RTMUIWORSLEMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-13(11-4-3-5-12(8-11)21-2)14-15(22-10)18-9-19(7-6-17)16(14)20/h3-5,8-9H,7H2,1-2H3.
What are the key properties of 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 39159315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).