2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H18N4O2S2 — CID 24681456

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)[nH]c2c1
InChIInChI=1S/C22H18N4O2S2/c1-2-28-14-8-9-16-17(10-14)24-22(23-16)30-12-18-25-20(27)19-15(11-29-21(19)26-18)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyOOADVYQTHJUVPK-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.22
Rot. Bonds6

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24681456) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24681456
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc2nc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)[nH]c2c1
InChIInChI=1S/C22H18N4O2S2/c1-2-28-14-8-9-16-17(10-14)24-22(23-16)30-12-18-25-20(27)19-15(11-29-21(19)26-18)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyOOADVYQTHJUVPK-UHFFFAOYSA-N
XLogP5.22
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575500
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24681456) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOc1ccc2nc(SCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OOADVYQTHJUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-2-28-14-8-9-16-17(10-14)24-22(23-16)30-12-18-25-20(27)19-15(11-29-21(19)26-18)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24681456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).