methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H18BrClN2O5S — CID 16555448

IUPACmethyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc(Br)c1OC
InChIInChI=1S/C20H18BrClN2O5S/c1-5-29-13-8-10(6-11(21)15(13)27-3)7-12(22)17-23-18(25)14-9(2)16(20(26)28-4)30-19(14)24-17/h6-8H,5H2,1-4H3,(H,23,24,25)/b12-7-
InChIKeyIBXYYJZUCPFTAQ-GHXNOFRVSA-N
MW513.80 g/mol
LogP4.99
Rot. Bonds6

About methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 16555448) has the molecular formula C20H18BrClN2O5S and a molecular weight of 513.80 g/mol. Its IUPAC name is methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID16555448
Molecular FormulaC20H18BrClN2O5S
Molecular Weight513.80 g/mol
Exact Mass511.98
IUPAC Namemethyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc(Br)c1OC
InChIInChI=1S/C20H18BrClN2O5S/c1-5-29-13-8-10(6-11(21)15(13)27-3)7-12(22)17-23-18(25)14-9(2)16(20(26)28-4)30-19(14)24-17/h6-8H,5H2,1-4H3,(H,23,24,25)/b12-7-
InChIKeyIBXYYJZUCPFTAQ-GHXNOFRVSA-N
XLogP4.99
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.80
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 16555448) is methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOc1cc(/C=C(\Cl)c2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc(Br)c1OC.
What is the InChIKey of methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IBXYYJZUCPFTAQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C20H18BrClN2O5S/c1-5-29-13-8-10(6-11(21)15(13)27-3)7-12(22)17-23-18(25)14-9(2)16(20(26)28-4)30-19(14)24-17/h6-8H,5H2,1-4H3,(H,23,24,25)/b12-7-.
What are the key properties of methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 513.80 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 16555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).