tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

C18H22N4O5S — CID 145018130

IUPACtert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=C/C=C(\C(=C)[N+](=O)[O-])n1c(=S)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H22N4O5S/c1-6-7-14(11(2)22(25)26)21-15(23)12-10-20(17(24)27-18(3,4)5)9-8-13(12)19-16(21)28/h6-7H,1-2,8-10H2,3-5H3,(H,19,28)/b14-7+
InChIKeyCECVTTWFWAWNDP-VGOFMYFVSA-N
MW406.46 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 145018130) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID145018130
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nametert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=C/C=C(\C(=C)[N+](=O)[O-])n1c(=S)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H22N4O5S/c1-6-7-14(11(2)22(25)26)21-15(23)12-10-20(17(24)27-18(3,4)5)9-8-13(12)19-16(21)28/h6-7H,1-2,8-10H2,3-5H3,(H,19,28)/b14-7+
InChIKeyCECVTTWFWAWNDP-VGOFMYFVSA-N
XLogP3.02
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
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CID 86663112
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
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tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
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CID 73013087
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
CID 91034432
ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate
CID 165145542
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 2,3-bis(ethenyl)-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-6-carboxylate;ethane
CID 142428449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 145018130) is tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is C=C/C=C(\C(=C)[N+](=O)[O-])n1c(=S)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is CECVTTWFWAWNDP-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-6-7-14(11(2)22(25)26)21-15(23)12-10-20(17(24)27-18(3,4)5)9-8-13(12)19-16(21)28/h6-7H,1-2,8-10H2,3-5H3,(H,19,28)/b14-7+.
What are the key properties of tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 145018130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).