ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

C24H22ClN3O2S — CID 27319378

IUPACethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22ClN3O2S/c1-4-30-24(29)16(3)31-23-21-19(17-8-6-5-7-9-17)13-28(22(21)26-14-27-23)18-11-10-15(2)20(25)12-18/h5-14,16H,4H2,1-3H3/t16-/m1/s1
InChIKeyKNFTXWQKJPKSGV-MRXNPFEDSA-N
MW451.98 g/mol
LogP6.09
Rot. Bonds6

About ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 27319378) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID27319378
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Nameethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22ClN3O2S/c1-4-30-24(29)16(3)31-23-21-19(17-8-6-5-7-9-17)13-28(22(21)26-14-27-23)18-11-10-15(2)20(25)12-18/h5-14,16H,4H2,1-3H3/t16-/m1/s1
InChIKeyKNFTXWQKJPKSGV-MRXNPFEDSA-N
XLogP6.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (CID 27319378) is ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is CCOC(=O)[C@@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is KNFTXWQKJPKSGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-4-30-24(29)16(3)31-23-21-19(17-8-6-5-7-9-17)13-28(22(21)26-14-27-23)18-11-10-15(2)20(25)12-18/h5-14,16H,4H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 451.98 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 27319378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).