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

C19H18N4O3S — CID 50905387

IUPACethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCn3cnc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N4O3S/c1-3-26-19(25)16-11(2)15-17(24)21-14(22-18(15)27-16)8-9-23-10-20-12-6-4-5-7-13(12)23/h4-7,10H,3,8-9H2,1-2H3,(H,21,22,24)
InChIKeyJKBGMIXXWVCFSG-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.06
Rot. Bonds5

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

ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 50905387) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID50905387
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCn3cnc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N4O3S/c1-3-26-19(25)16-11(2)15-17(24)21-14(22-18(15)27-16)8-9-23-10-20-12-6-4-5-7-13(12)23/h4-7,10H,3,8-9H2,1-2H3,(H,21,22,24)
InChIKeyJKBGMIXXWVCFSG-UHFFFAOYSA-N
XLogP3.06
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 50905387) is ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CCn3cnc4ccccc43)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JKBGMIXXWVCFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-26-19(25)16-11(2)15-17(24)21-14(22-18(15)27-16)8-9-23-10-20-12-6-4-5-7-13(12)23/h4-7,10H,3,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzimidazol-1-yl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 50905387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).