6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C21H25N5O5S2 — CID 3338186

IUPAC6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H25N5O5S2/c1-24-16(22)15(18(28)25(2)21(24)30)12(27)10-32-20-23-17-14(19(29)26(20)8-9-31-3)11-6-4-5-7-13(11)33-17/h4-10,22H2,1-3H3
InChIKeyUWDUCIHXNMTYLU-UHFFFAOYSA-N
MW491.60 g/mol
LogP0.94
Rot. Bonds7

About 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 3338186) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID3338186
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Name6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H25N5O5S2/c1-24-16(22)15(18(28)25(2)21(24)30)12(27)10-32-20-23-17-14(19(29)26(20)8-9-31-3)11-6-4-5-7-13(11)33-17/h4-10,22H2,1-3H3
InChIKeyUWDUCIHXNMTYLU-UHFFFAOYSA-N
XLogP0.94
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1,3-dimethyl-5-[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2490843
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
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
6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2473313
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
3-amino-2-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3939493
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
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
N-cyclopentyl-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]acetamide
CID 7681567
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
N-(cyclopentylcarbamoyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2633609
11-(2-methoxyethyl)-10-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681510

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 3338186) is 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is COCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is UWDUCIHXNMTYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-24-16(22)15(18(28)25(2)21(24)30)12(27)10-32-20-23-17-14(19(29)26(20)8-9-31-3)11-6-4-5-7-13(11)33-17/h4-10,22H2,1-3H3.
What are the key properties of 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 491.60 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 3338186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).