2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C20H23N3O3S3 — CID 2706245

IUPAC2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H23N3O3S3/c1-26-9-8-23-19(25)17-14-6-2-3-7-15(14)29-18(17)22-20(23)28-12-16(24)21-11-13-5-4-10-27-13/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,21,24)
InChIKeyQUNRNASXEOOEFS-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.45
Rot. Bonds8

About 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2706245) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2706245
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC Name2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H23N3O3S3/c1-26-9-8-23-19(25)17-14-6-2-3-7-15(14)29-18(17)22-20(23)28-12-16(24)21-11-13-5-4-10-27-13/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,21,24)
InChIKeyQUNRNASXEOOEFS-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706214
N-ethyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706234
N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2577343
N-[2-(4-chlorophenyl)ethyl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2103917
N-(2-methoxyethyl)-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610772
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4566219
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2666046
methyl 4-[[2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoate
CID 3173162
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4810238
N-[(2R)-butan-2-yl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706232
2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3173129

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 2706245) is 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is COCCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QUNRNASXEOOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-26-9-8-23-19(25)17-14-6-2-3-7-15(14)29-18(17)22-20(23)28-12-16(24)21-11-13-5-4-10-27-13/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,21,24).
What are the key properties of 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2706245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).