2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H16N4OS2 — CID 16539522

IUPAC2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc4ccccc4[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N4OS2/c1-8-9(2)23-16-13(8)15(22)20-14(21-16)10(3)24-17-18-11-6-4-5-7-12(11)19-17/h4-7,10H,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyRWBWCWOPPDWVJH-UHFFFAOYSA-N
MW356.48 g/mol
LogP4.33
Rot. Bonds3

About 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16539522) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16539522
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc4ccccc4[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N4OS2/c1-8-9(2)23-16-13(8)15(22)20-14(21-16)10(3)24-17-18-11-6-4-5-7-12(11)19-17/h4-7,10H,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyRWBWCWOPPDWVJH-UHFFFAOYSA-N
XLogP4.33
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7374618
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7956696
5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 135849300
5,6-dimethyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 136797559
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
5,6-dimethyl-2-[1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2998372
5,6-dimethyl-2-[(1S)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2462386
5,6-dimethyl-2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2595539
2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41449853
2-[(1R)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136824497
5,6-dimethyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2458475

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 16539522) is 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Sc3nc4ccccc4[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RWBWCWOPPDWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-8-9(2)23-16-13(8)15(22)20-14(21-16)10(3)24-17-18-11-6-4-5-7-12(11)19-17/h4-7,10H,1-3H3,(H,18,19)(H,20,21,22).
What are the key properties of 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 356.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).