3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde

C15H20N2O3S2 — CID 18366573

IUPAC3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(C=O)sc21
InChIInChI=1S/C15H20N2O3S2/c1-8(2)6-17-14-11(13(19)16(5)15(17)20)12(21-9(3)4)10(7-18)22-14/h7-9H,6H2,1-5H3
InChIKeyZYGXXTPJXIUCAP-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.73
Rot. Bonds5

About 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde

3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 18366573) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID18366573
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(C=O)sc21
InChIInChI=1S/C15H20N2O3S2/c1-8(2)6-17-14-11(13(19)16(5)15(17)20)12(21-9(3)4)10(7-18)22-14/h7-9H,6H2,1-5H3
InChIKeyZYGXXTPJXIUCAP-UHFFFAOYSA-N
XLogP2.73
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 20692617
3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]sulfanylpropylcarbamic acid
CID 91297489
1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile
CID 89257586
3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10228490
5-cyclohexylsulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
5,6-diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4110339
4-(2-bromoethyl)-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
CID 10064388
3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride
CID 159936867
6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 68805146
2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid
CID 22484120
6-[(4,5-dichloro-2-methylimidazol-1-yl)methyl]-N-hydroxy-N,3-dimethyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidine-5-carboxamide
CID 86621080
3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 19356089

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde (CID 18366573) is 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde is CC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(C=O)sc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is ZYGXXTPJXIUCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-8(2)6-17-14-11(13(19)16(5)15(17)20)12(21-9(3)4)10(7-18)22-14/h7-9H,6H2,1-5H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde?
3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 340.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-propan-2-ylsulfanylthieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 18366573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).