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

C18H16N2O3S — CID 5345271

IUPACmethyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyLFULWZRMAIATNH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds2

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

methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate (PubChem CID 5345271) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate
PubChem CID5345271
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9H,2-5H2,1H3,(H,19,20,21)
InChIKeyLFULWZRMAIATNH-UHFFFAOYSA-N
XLogP3.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
2-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 775010
4-[(E)-2-cyano-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 6144007
2-(3-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 723220
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
4-(4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 23911461
Methyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 1631506
2-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 668632
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-7-methyl-2-phenyl-
CID 3109203
Methyl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 675827
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate (CID 5345271) is methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate?
The InChIKey is LFULWZRMAIATNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9H,2-5H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate?
methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate is sourced from PubChem (CID 5345271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).