ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate

C22H25N3O2S — CID 155926857

IUPACethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2C1CCCCC1
InChIInChI=1S/C22H25N3O2S/c1-2-27-19(26)14-28-22-20-18(16-9-5-3-6-10-16)13-25(21(20)23-15-24-22)17-11-7-4-8-12-17/h3,5-6,9-10,13,15,17H,2,4,7-8,11-12,14H2,1H3
InChIKeyZNNWITMLYVEOCW-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.26
Rot. Bonds6

About ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate

ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 155926857) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID155926857
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Nameethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2C1CCCCC1
InChIInChI=1S/C22H25N3O2S/c1-2-27-19(26)14-28-22-20-18(16-9-5-3-6-10-16)13-25(21(20)23-15-24-22)17-11-7-4-8-12-17/h3,5-6,9-10,13,15,17H,2,4,7-8,11-12,14H2,1H3
InChIKeyZNNWITMLYVEOCW-UHFFFAOYSA-N
XLogP5.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 155926857) is ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2C1CCCCC1.
What is the InChIKey of ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is ZNNWITMLYVEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-19(26)14-28-22-20-18(16-9-5-3-6-10-16)13-25(21(20)23-15-24-22)17-11-7-4-8-12-17/h3,5-6,9-10,13,15,17H,2,4,7-8,11-12,14H2,1H3.
What are the key properties of ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?
ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 395.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 155926857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).