methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

C20H20N2O3S2 — CID 1144748

IUPACmethyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1
InChIInChI=1S/C20H20N2O3S2/c1-22-18(23)16-14-5-3-4-6-15(14)27-17(16)21-20(22)26-11-12-7-9-13(10-8-12)19(24)25-2/h7-10H,3-6,11H2,1-2H3
InChIKeyBQFZNPLIXDNGJY-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.95
Rot. Bonds4

About methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 1144748) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID1144748
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1
InChIInChI=1S/C20H20N2O3S2/c1-22-18(23)16-14-5-3-4-6-15(14)27-17(16)21-20(22)26-11-12-7-9-13(10-8-12)19(24)25-2/h7-10H,3-6,11H2,1-2H3
InChIKeyBQFZNPLIXDNGJY-UHFFFAOYSA-N
XLogP3.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
2-Benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10616362
2-(Cinnamylthio)-3-ME-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 1632791
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
Ethyl [(3-benzyl-6-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3677340
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 1144748) is methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1.
What is the InChIKey of methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is BQFZNPLIXDNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-22-18(23)16-14-5-3-4-6-15(14)27-17(16)21-20(22)26-11-12-7-9-13(10-8-12)19(24)25-2/h7-10H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 400.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 1144748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).