3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C16H20N2O3S — CID 18829425

IUPAC3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C16H20N2O3S/c1-3-8-18-15-13(11-6-4-5-7-12(11)22-15)14(19)17(16(18)20)9-10-21-2/h3H,1,4-10H2,2H3
InChIKeyNASKGCBJSVCQHR-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.94
Rot. Bonds5

About 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 18829425) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID18829425
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C16H20N2O3S/c1-3-8-18-15-13(11-6-4-5-7-12(11)22-15)14(19)17(16(18)20)9-10-21-2/h3H,1,4-10H2,2H3
InChIKeyNASKGCBJSVCQHR-UHFFFAOYSA-N
XLogP1.94
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.94
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-(2-methoxyethyl)-1-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829428
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829412
3-(2-methoxyethyl)-1-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829408
3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)propanenitrile
CID 21176341
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
1,3-bis(2-methoxyethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 138624759
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate
CID 75792251

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 18829425) is 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is C=CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NASKGCBJSVCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-8-18-15-13(11-6-4-5-7-12(11)22-15)14(19)17(16(18)20)9-10-21-2/h3H,1,4-10H2,2H3.
What are the key properties of 3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(2-methoxyethyl)-1-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 320.41 g/mol, XLogP of 1.94, 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-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18829425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).