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

C20H20N4OS2 — CID 50908380

IUPAC2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21
InChIInChI=1S/C20H20N4OS2/c1-24-14-8-4-3-7-13(14)21-20(24)26-11-10-16-22-18(25)17-12-6-2-5-9-15(12)27-19(17)23-16/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,23,25)
InChIKeyLNJBSKXLJKUWPW-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.08
Rot. Bonds4

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

2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 50908380) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID50908380
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21
InChIInChI=1S/C20H20N4OS2/c1-24-14-8-4-3-7-13(14)21-20(24)26-11-10-16-22-18(25)17-12-6-2-5-9-15(12)27-19(17)23-16/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,23,25)
InChIKeyLNJBSKXLJKUWPW-UHFFFAOYSA-N
XLogP4.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 50908380) is 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21.
What is the InChIKey of 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LNJBSKXLJKUWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-24-14-8-4-3-7-13(14)21-20(24)26-11-10-16-22-18(25)17-12-6-2-5-9-15(12)27-19(17)23-16/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,23,25).
What are the key properties of 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 50908380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).