2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H18N4OS — CID 50905386

IUPAC2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCn2cnc3ccccc32)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H18N4OS/c24-18-17-12-5-1-4-8-15(12)25-19(17)22-16(21-18)9-10-23-11-20-13-6-2-3-7-14(13)23/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22,24)
InChIKeyGRGGRBMJDIQEHB-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 50905386) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID50905386
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCn2cnc3ccccc32)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H18N4OS/c24-18-17-12-5-1-4-8-15(12)25-19(17)22-16(21-18)9-10-23-11-20-13-6-2-3-7-14(13)23/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22,24)
InChIKeyGRGGRBMJDIQEHB-UHFFFAOYSA-N
XLogP3.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 50905386) is 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCn2cnc3ccccc32)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GRGGRBMJDIQEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c24-18-17-12-5-1-4-8-15(12)25-19(17)22-16(21-18)9-10-23-11-20-13-6-2-3-7-14(13)23/h2-3,6-7,11H,1,4-5,8-10H2,(H,21,22,24).
What are the key properties of 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 350.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 50905386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).