2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile

C20H16N4OS — CID 16624078

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(Cn2cnc3sc4c(c3c2=O)CCCC4)cn2ccccc12
InChIInChI=1S/C20H16N4OS/c21-9-15-13(10-23-8-4-3-6-16(15)23)11-24-12-22-19-18(20(24)25)14-5-1-2-7-17(14)26-19/h3-4,6,8,10,12H,1-2,5,7,11H2
InChIKeyLRROWKLFPYGCSZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.51
Rot. Bonds2

About 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile

2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile (PubChem CID 16624078) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
PubChem CID16624078
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(Cn2cnc3sc4c(c3c2=O)CCCC4)cn2ccccc12
InChIInChI=1S/C20H16N4OS/c21-9-15-13(10-23-8-4-3-6-16(15)23)11-24-12-22-19-18(20(24)25)14-5-1-2-7-17(14)26-19/h3-4,6,8,10,12H,1-2,5,7,11H2
InChIKeyLRROWKLFPYGCSZ-UHFFFAOYSA-N
XLogP3.51
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile
CID 16624074
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-[(2-phenoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630135
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 30762324
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499
11-[(5-phenyl-1,2-oxazol-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24565158
11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 122504399
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
3-[(E)-3-phenylprop-2-enyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16571131

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile (CID 16624078) is 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile is N#Cc1c(Cn2cnc3sc4c(c3c2=O)CCCC4)cn2ccccc12.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The InChIKey is LRROWKLFPYGCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c21-9-15-13(10-23-8-4-3-6-16(15)23)11-24-12-22-19-18(20(24)25)14-5-1-2-7-17(14)26-19/h3-4,6,8,10,12H,1-2,5,7,11H2.
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16624078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).