3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C16H16N2O3S — CID 5309069

IUPAC3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21
InChIInChI=1S/C16H16N2O3S/c1-3-8-17-13-11-6-4-5-7-12(11)22-14(13)15(19)18(16(17)20)9-10-21-2/h3-7H,1,8-10H2,2H3
InChIKeyJBSKHSQORPHOAK-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.21
Rot. Bonds5

About 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 5309069) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID5309069
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21
InChIInChI=1S/C16H16N2O3S/c1-3-8-17-13-11-6-4-5-7-12(11)22-14(13)15(19)18(16(17)20)9-10-21-2/h3-7H,1,8-10H2,2H3
InChIKeyJBSKHSQORPHOAK-UHFFFAOYSA-N
XLogP2.21
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-1H-benzo[4,5]thieno[3,2-d]pyrimidine-2,4-dione
CID 11528774
3-benzyl-1-(3-chlorobenzyl)[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 15988606
3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
3-[(Aminocarbonyl)amino]-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide
CID 9968854
3-(Carbamoylamino)-5-(4-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenyl)thiophene-2-carboxamide
CID 68810830
1-(2-Methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155544551
methyl [2,4-dioxo-3-(2-phenylethyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate
CID 2219620
1-(3-Fluoro-benzyl)-3-(3-methoxy-propyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486352
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide
CID 6619097
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(3-ethylphenyl)butanamide
CID 6621317

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 5309069) is 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is C=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21.
What is the InChIKey of 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JBSKHSQORPHOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-8-17-13-11-6-4-5-7-12(11)22-14(13)15(19)18(16(17)20)9-10-21-2/h3-7H,1,8-10H2,2H3.
What are the key properties of 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 316.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-prop-2-enyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5309069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).