2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C19H18N4OS2 — CID 1076155

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H18N4OS2/c1-4-9-23-18(24)16-11(2)12(3)26-17(16)22-19(23)25-10-15-20-13-7-5-6-8-14(13)21-15/h4-8H,1,9-10H2,2-3H3,(H,20,21)
InChIKeyDBMRYXHYJBDMAZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.43
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1076155) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1076155
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H18N4OS2/c1-4-9-23-18(24)16-11(2)12(3)26-17(16)22-19(23)25-10-15-20-13-7-5-6-8-14(13)21-15/h4-8H,1,9-10H2,2-3H3,(H,20,21)
InChIKeyDBMRYXHYJBDMAZ-UHFFFAOYSA-N
XLogP4.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1076155) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc3ccccc3[nH]2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DBMRYXHYJBDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-4-9-23-18(24)16-11(2)12(3)26-17(16)22-19(23)25-10-15-20-13-7-5-6-8-14(13)21-15/h4-8H,1,9-10H2,2-3H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 382.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).