3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H22N4O2S3 — CID 2466454

IUPAC3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(Sc2nc(-c3cccs3)nc3ccccc23)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C25H22N4O2S3/c1-31-13-12-29-24(30)20-16-8-3-5-10-18(16)33-23(20)28-25(29)34-22-15-7-2-4-9-17(15)26-21(27-22)19-11-6-14-32-19/h2,4,6-7,9,11,14H,3,5,8,10,12-13H2,1H3
InChIKeyGJLQNAPOQURAMT-UHFFFAOYSA-N
MW506.68 g/mol
LogP5.81
Rot. Bonds6

About 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2466454) has the molecular formula C25H22N4O2S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2466454
Molecular FormulaC25H22N4O2S3
Molecular Weight506.68 g/mol
Exact Mass506.09
IUPAC Name3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(Sc2nc(-c3cccs3)nc3ccccc23)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C25H22N4O2S3/c1-31-13-12-29-24(30)20-16-8-3-5-10-18(16)33-23(20)28-25(29)34-22-15-7-2-4-9-17(15)26-21(27-22)19-11-6-14-32-19/h2,4,6-7,9,11,14H,3,5,8,10,12-13H2,1H3
InChIKeyGJLQNAPOQURAMT-UHFFFAOYSA-N
XLogP5.81
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097848
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
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
11-(2-methoxyethyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362977
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
2-(2-chloroprop-2-enylsulfanyl)-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773788
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997
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
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5033701
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681500

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2466454) is 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCn1c(Sc2nc(-c3cccs3)nc3ccccc23)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GJLQNAPOQURAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S3/c1-31-13-12-29-24(30)20-16-8-3-5-10-18(16)33-23(20)28-25(29)34-22-15-7-2-4-9-17(15)26-21(27-22)19-11-6-14-32-19/h2,4,6-7,9,11,14H,3,5,8,10,12-13H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 506.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).