ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

C27H25ClN2O5S — CID 157156137

IUPACethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4ccc(Cl)c(C)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-3-35-27(33)19-8-4-18(5-9-19)13-34-14-20-15-36-26-23(20)25(32)29-24(30-26)22(31)11-7-17-6-10-21(28)16(2)12-17/h4-6,8-10,12,15H,3,7,11,13-14H2,1-2H3,(H,29,30,32)
InChIKeyALVDEWLGLSOIGT-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.66
Rot. Bonds10

About ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (PubChem CID 157156137) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
PubChem CID157156137
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC Nameethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4ccc(Cl)c(C)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-3-35-27(33)19-8-4-18(5-9-19)13-34-14-20-15-36-26-23(20)25(32)29-24(30-26)22(31)11-7-17-6-10-21(28)16(2)12-17/h4-6,8-10,12,15H,3,7,11,13-14H2,1-2H3,(H,29,30,32)
InChIKeyALVDEWLGLSOIGT-UHFFFAOYSA-N
XLogP5.66
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (CID 157156137) is ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4ccc(Cl)c(C)c4)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The InChIKey is ALVDEWLGLSOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-3-35-27(33)19-8-4-18(5-9-19)13-34-14-20-15-36-26-23(20)25(32)29-24(30-26)22(31)11-7-17-6-10-21(28)16(2)12-17/h4-6,8-10,12,15H,3,7,11,13-14H2,1-2H3,(H,29,30,32).
What are the key properties of ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate has a molecular weight of 525.03 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 157156137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).