ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

C19H18N4O4S — CID 8023893

IUPACethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c12
InChIInChI=1S/C19H18N4O4S/c1-4-26-18(25)14-10(3)27-17-15(14)16(24)22-13(23-17)8-28-19-20-11-6-5-9(2)7-12(11)21-19/h5-7H,4,8H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyFGCUFCQAGDOTAM-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.48
Rot. Bonds5

About ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8023893) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID8023893
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Nameethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c12
InChIInChI=1S/C19H18N4O4S/c1-4-26-18(25)14-10(3)27-17-15(14)16(24)22-13(23-17)8-28-19-20-11-6-5-9(2)7-12(11)21-19/h5-7H,4,8H2,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyFGCUFCQAGDOTAM-UHFFFAOYSA-N
XLogP3.48
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (CID 8023893) is ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c12.
What is the InChIKey of ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FGCUFCQAGDOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-4-26-18(25)14-10(3)27-17-15(14)16(24)22-13(23-17)8-28-19-20-11-6-5-9(2)7-12(11)21-19/h5-7H,4,8H2,1-3H3,(H,20,21)(H,22,23,24).
What are the key properties of ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8023893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).