ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

C19H27N3O3S — CID 28694894

IUPACethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CN(CC)CC)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H27N3O3S/c1-4-21(5-2)11-15-20-18-17(13-9-7-8-10-14(13)26-18)19(24)22(15)12-16(23)25-6-3/h4-12H2,1-3H3
InChIKeyRJVHDLLQYONDMW-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.74
Rot. Bonds7

About ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 28694894) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
PubChem CID28694894
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nameethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(CN(CC)CC)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H27N3O3S/c1-4-21(5-2)11-15-20-18-17(13-9-7-8-10-14(13)26-18)19(24)22(15)12-16(23)25-6-3/h4-12H2,1-3H3
InChIKeyRJVHDLLQYONDMW-UHFFFAOYSA-N
XLogP2.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694736
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 28695254
2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28694751
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 28694568
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694709
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
CID 39341335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (CID 28694894) is ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(CN(CC)CC)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is RJVHDLLQYONDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-21(5-2)11-15-20-18-17(13-9-7-8-10-14(13)26-18)19(24)22(15)12-16(23)25-6-3/h4-12H2,1-3H3.
What are the key properties of ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 377.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 28694894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).