2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H20F2N4O2S2 — CID 16624520

IUPAC2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2nc4ccccc4n2C(F)F)n1Cc1ccco1)CCCC3
InChIInChI=1S/C24H20F2N4O2S2/c25-23(26)30-17-9-3-2-8-16(17)27-19(30)13-33-24-28-21-20(15-7-1-4-10-18(15)34-21)22(31)29(24)12-14-6-5-11-32-14/h2-3,5-6,8-9,11,23H,1,4,7,10,12-13H2
InChIKeyKWMUBCZSOJPBBQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.02
Rot. Bonds6

About 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16624520) has the molecular formula C24H20F2N4O2S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID16624520
Molecular FormulaC24H20F2N4O2S2
Molecular Weight498.58 g/mol
Exact Mass498.10
IUPAC Name2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2nc4ccccc4n2C(F)F)n1Cc1ccco1)CCCC3
InChIInChI=1S/C24H20F2N4O2S2/c25-23(26)30-17-9-3-2-8-16(17)27-19(30)13-33-24-28-21-20(15-7-1-4-10-18(15)34-21)22(31)29(24)12-14-6-5-11-32-14/h2-3,5-6,8-9,11,23H,1,4,7,10,12-13H2
InChIKeyKWMUBCZSOJPBBQ-UHFFFAOYSA-N
XLogP6.02
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16624520) is 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(SCc2nc4ccccc4n2C(F)F)n1Cc1ccco1)CCCC3.
What is the InChIKey of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KWMUBCZSOJPBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2S2/c25-23(26)30-17-9-3-2-8-16(17)27-19(30)13-33-24-28-21-20(15-7-1-4-10-18(15)34-21)22(31)29(24)12-14-6-5-11-32-14/h2-3,5-6,8-9,11,23H,1,4,7,10,12-13H2.
What are the key properties of 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 498.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).