(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate

C20H18N2O4S — CID 59854752

IUPAC(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3=O
InChIInChI=1S/C20H18N2O4S/c1-12(23)26-11-16-21-19-17(14-8-5-9-15(24)18(14)27-19)20(25)22(16)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOLFUPHOOXXQFOK-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.09
Rot. Bonds4

About (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate

(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate (PubChem CID 59854752) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
PubChem CID59854752
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3=O
InChIInChI=1S/C20H18N2O4S/c1-12(23)26-11-16-21-19-17(14-8-5-9-15(24)18(14)27-19)20(25)22(16)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOLFUPHOOXXQFOK-UHFFFAOYSA-N
XLogP3.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate with MolForge

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Related Compounds

(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908
4-[[10-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzoic acid
CID 28895416
4-[(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895467
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
CID 28895818
4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2030584
11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3705781
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
The IUPAC name of (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate (CID 59854752) is (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate.
What is the SMILES notation for (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
The canonical SMILES for (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3=O.
What is the InChIKey of (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
The InChIKey is OLFUPHOOXXQFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(23)26-11-16-21-19-17(14-8-5-9-15(24)18(14)27-19)20(25)22(16)10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate?
(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate has a molecular weight of 382.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 59854752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).