2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile

C16H13N3O3S — CID 170773738

IUPAC2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile
SMILESCCn1c(=O)[nH]c2cc(-c3cc(OC)ccc3C#N)sc2c1=O
InChIInChI=1S/C16H13N3O3S/c1-3-19-15(20)14-12(18-16(19)21)7-13(23-14)11-6-10(22-2)5-4-9(11)8-17/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyBOPOIWREDLRUIJ-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.32
Rot. Bonds3

About 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile

2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile (PubChem CID 170773738) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile
PubChem CID170773738
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile
SMILESCCn1c(=O)[nH]c2cc(-c3cc(OC)ccc3C#N)sc2c1=O
InChIInChI=1S/C16H13N3O3S/c1-3-19-15(20)14-12(18-16(19)21)7-13(23-14)11-6-10(22-2)5-4-9(11)8-17/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyBOPOIWREDLRUIJ-UHFFFAOYSA-N
XLogP2.32
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
CID 177217881
2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane
CID 170773622
6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170981691
2-(3-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-7-yl)-5-fluoro-4-methoxybenzonitrile
CID 170773711
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773505
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate
CID 170772964
N-[4-(cyanomethoxy)phenyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55813649
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
3-isoquinolin-4-yl-6-(5-methoxy-2-methyl-3-pyridinyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773667
2-ethynyl-5-methoxybenzonitrile
CID 166529929

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile (CID 170773738) is 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile is CCn1c(=O)[nH]c2cc(-c3cc(OC)ccc3C#N)sc2c1=O.
What is the InChIKey of 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile?
The InChIKey is BOPOIWREDLRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-3-19-15(20)14-12(18-16(19)21)7-13(23-14)11-6-10(22-2)5-4-9(11)8-17/h4-7H,3H2,1-2H3,(H,18,21).
What are the key properties of 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile?
2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile has a molecular weight of 327.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 170773738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).