(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile

C21H15N5OS — CID 8785054

IUPAC(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cnc2ccccc2n1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H15N5OS/c22-10-12(9-13-11-23-15-6-2-3-7-16(15)24-13)19-25-20(27)18-14-5-1-4-8-17(14)28-21(18)26-19/h2-3,6-7,9,11H,1,4-5,8H2,(H,25,26,27)/b12-9+
InChIKeyADTXGFGOCWBVJS-FMIVXFBMSA-N
MW385.45 g/mol
LogP3.87
Rot. Bonds2

About (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile

(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile (PubChem CID 8785054) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile
PubChem CID8785054
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cnc2ccccc2n1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H15N5OS/c22-10-12(9-13-11-23-15-6-2-3-7-16(15)24-13)19-25-20(27)18-14-5-1-4-8-17(14)28-21(18)26-19/h2-3,6-7,9,11H,1,4-5,8H2,(H,25,26,27)/b12-9+
InChIKeyADTXGFGOCWBVJS-FMIVXFBMSA-N
XLogP3.87
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912499
2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3991044
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4736269
(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 97427451
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 135824560
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912494
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
(E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6223765
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 6020261
(E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 25425325
4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
CID 42911397

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile (CID 8785054) is (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile is N#C/C(=C\c1cnc2ccccc2n1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile?
The InChIKey is ADTXGFGOCWBVJS-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-10-12(9-13-11-23-15-6-2-3-7-16(15)24-13)19-25-20(27)18-14-5-1-4-8-17(14)28-21(18)26-19/h2-3,6-7,9,11H,1,4-5,8H2,(H,25,26,27)/b12-9+.
What are the key properties of (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile?
(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile has a molecular weight of 385.45 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile is sourced from PubChem (CID 8785054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).