methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

C23H23N3O4S — CID 46377044

IUPACmethyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCn1c(SCc2ccc(C(=O)OC)o2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H23N3O4S/c1-4-12-26-21(27)20-19(17(13-25(20)2)15-8-6-5-7-9-15)24-23(26)31-14-16-10-11-18(30-16)22(28)29-3/h5-11,13H,4,12,14H2,1-3H3
InChIKeyPYGZCPICPPJALH-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.48
Rot. Bonds7

About methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 46377044) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID46377044
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCn1c(SCc2ccc(C(=O)OC)o2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H23N3O4S/c1-4-12-26-21(27)20-19(17(13-25(20)2)15-8-6-5-7-9-15)24-23(26)31-14-16-10-11-18(30-16)22(28)29-3/h5-11,13H,4,12,14H2,1-3H3
InChIKeyPYGZCPICPPJALH-UHFFFAOYSA-N
XLogP4.48
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 46377044) is methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is CCCn1c(SCc2ccc(C(=O)OC)o2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PYGZCPICPPJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-12-26-21(27)20-19(17(13-25(20)2)15-8-6-5-7-9-15)24-23(26)31-14-16-10-11-18(30-16)22(28)29-3/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 46377044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).