1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone

C23H23N3O4S — CID 39861121

IUPAC1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2c(C)c(C)n3Cc2ccco2)cc1OC
InChIInChI=1S/C23H23N3O4S/c1-14-15(2)26(11-17-6-5-9-30-17)22-21(14)23(25-13-24-22)31-12-18(27)16-7-8-19(28-3)20(10-16)29-4/h5-10,13H,11-12H2,1-4H3
InChIKeyKJLCPKJBNUKXQN-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.68
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 39861121) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID39861121
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2c(C)c(C)n3Cc2ccco2)cc1OC
InChIInChI=1S/C23H23N3O4S/c1-14-15(2)26(11-17-6-5-9-30-17)22-21(14)23(25-13-24-22)31-12-18(27)16-7-8-19(28-3)20(10-16)29-4/h5-10,13H,11-12H2,1-4H3
InChIKeyKJLCPKJBNUKXQN-UHFFFAOYSA-N
XLogP4.68
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone 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 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone (CID 39861121) is 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone is COc1ccc(C(=O)CSc2ncnc3c2c(C)c(C)n3Cc2ccco2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is KJLCPKJBNUKXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-15(2)26(11-17-6-5-9-30-17)22-21(14)23(25-13-24-22)31-12-18(27)16-7-8-19(28-3)20(10-16)29-4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 437.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 39861121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).