methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate

C16H13ClN2O4S — CID 59351460

IUPACmethyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3C(=O)OC)c(=O)[nH]c2s1
InChIInChI=1S/C16H13ClN2O4S/c1-3-9-7-11-13(24-9)18-16(22)19(14(11)20)12-5-4-8(17)6-10(12)15(21)23-2/h4-7H,3H2,1-2H3,(H,18,22)
InChIKeyFHYGZCWCNKROPW-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.74
Rot. Bonds3

About methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate

methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate (PubChem CID 59351460) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
PubChem CID59351460
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Namemethyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3C(=O)OC)c(=O)[nH]c2s1
InChIInChI=1S/C16H13ClN2O4S/c1-3-9-7-11-13(24-9)18-16(22)19(14(11)20)12-5-4-8(17)6-10(12)15(21)23-2/h4-7H,3H2,1-2H3,(H,18,22)
InChIKeyFHYGZCWCNKROPW-UHFFFAOYSA-N
XLogP2.74
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate with MolForge

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Related Compounds

Methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
CID 155436652
Methyl 2-{2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-1-YL]acetamido}benzoate
CID 15988204
Methyl 3-{[(4-chlorophenyl)carbamoyl]amino}-5-phenylthiophene-2-carboxylate
CID 16012539
Methyl 2-({[(4-chlorophenyl)amino]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1011378
Ethyl 2-{[(4-chlorophenyl)carbamoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1149040
methyl 2-{[(4-chlorophenyl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4623081
methyl 2-[(4-chlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 137659168
Methyl 2-{[(5-chloro-2-thienyl)carbonyl]amino}benzoate
CID 1245941
Benzothiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[1-(3-chlorobenzoylamino)-2,2,2-trifluoro-1-trifluoromethylethylamino]-, methyl ester
CID 587199
Methyl 2-{[(3-chloroanilino)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 601784
Methyl 5-benzyl-2-{[(4-chloro-2-fluorophenyl)carbamothioyl]amino}thiophene-3-carboxylate
CID 2212579
Methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate
CID 66681232

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The IUPAC name of methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate (CID 59351460) is methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate is CCc1cc2c(=O)n(-c3ccc(Cl)cc3C(=O)OC)c(=O)[nH]c2s1.
What is the InChIKey of methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
The InChIKey is FHYGZCWCNKROPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-3-9-7-11-13(24-9)18-16(22)19(14(11)20)12-5-4-8(17)6-10(12)15(21)23-2/h4-7H,3H2,1-2H3,(H,18,22).
What are the key properties of methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate?
methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate has a molecular weight of 364.81 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(6-ethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate is sourced from PubChem (CID 59351460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).