(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal

C23H21N3OS3 — CID 142989852

IUPAC(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal
SMILESC=C/C=C(\S)c1nc2nc(C)c(/C(=C/C=C/C=O)SCC)cc2nc1-c1cccs1
InChIInChI=1S/C23H21N3OS3/c1-4-9-18(28)21-22(20-11-8-13-30-20)25-17-14-16(15(3)24-23(17)26-21)19(29-5-2)10-6-7-12-27/h4,6-14,28H,1,5H2,2-3H3/b7-6+,18-9-,19-10-
InChIKeyBHBRBNVYIKPJRZ-BFRPHHQYSA-N
MW451.64 g/mol
LogP6.37
Rot. Bonds8

About (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal

(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal (PubChem CID 142989852) has the molecular formula C23H21N3OS3 and a molecular weight of 451.64 g/mol. Its IUPAC name is (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal
PubChem CID142989852
Molecular FormulaC23H21N3OS3
Molecular Weight451.64 g/mol
Exact Mass451.08
IUPAC Name(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal
SMILESC=C/C=C(\S)c1nc2nc(C)c(/C(=C/C=C/C=O)SCC)cc2nc1-c1cccs1
InChIInChI=1S/C23H21N3OS3/c1-4-9-18(28)21-22(20-11-8-13-30-20)25-17-14-16(15(3)24-23(17)26-21)19(29-5-2)10-6-7-12-27/h4,6-14,28H,1,5H2,2-3H3/b7-6+,18-9-,19-10-
InChIKeyBHBRBNVYIKPJRZ-BFRPHHQYSA-N
XLogP6.37
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal (CID 142989852) is (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal is C=C/C=C(\S)c1nc2nc(C)c(/C(=C/C=C/C=O)SCC)cc2nc1-c1cccs1.
What is the InChIKey of (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal?
The InChIKey is BHBRBNVYIKPJRZ-BFRPHHQYSA-N. The full InChI is InChI=1S/C23H21N3OS3/c1-4-9-18(28)21-22(20-11-8-13-30-20)25-17-14-16(15(3)24-23(17)26-21)19(29-5-2)10-6-7-12-27/h4,6-14,28H,1,5H2,2-3H3/b7-6+,18-9-,19-10-.
What are the key properties of (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal?
(2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal has a molecular weight of 451.64 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-ethylsulfanyl-5-[6-methyl-3-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazin-7-yl]penta-2,4-dienal is sourced from PubChem (CID 142989852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).