methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

C22H18ClN3O2S — CID 27319291

IUPACmethyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14(22(27)28-2)29-21-19-18(15-6-4-3-5-7-15)12-26(20(19)24-13-25-21)17-10-8-16(23)9-11-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyKXDJQPNGZDWAAN-AWEZNQCLSA-N
MW423.93 g/mol
LogP5.39
Rot. Bonds5

About methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate

methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 27319291) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
PubChem CID27319291
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Namemethyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14(22(27)28-2)29-21-19-18(15-6-4-3-5-7-15)12-26(20(19)24-13-25-21)17-10-8-16(23)9-11-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyKXDJQPNGZDWAAN-AWEZNQCLSA-N
XLogP5.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate (CID 27319291) is methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is KXDJQPNGZDWAAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14(22(27)28-2)29-21-19-18(15-6-4-3-5-7-15)12-26(20(19)24-13-25-21)17-10-8-16(23)9-11-17/h3-14H,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate?
methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 423.93 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 27319291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).