but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide

C22H30N4OS — CID 143487681

IUPACbut-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCC.[H]/N=C/N(C(=O)c1cc2c(N(C)C)cc(CC)nc2s1)/C(C)=C/C=C
InChIInChI=1S/C18H22N4OS.C4H8/c1-6-8-12(3)22(11-19)18(23)16-10-14-15(21(4)5)9-13(7-2)20-17(14)24-16;1-3-4-2/h6,8-11,19H,1,7H2,2-5H3;3H,1,4H2,2H3/b12-8+,19-11+;
InChIKeyKONMRRGMZDNVAS-CRVKQQKCSA-N
MW398.58 g/mol
LogP5.65
Rot. Bonds7

About but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide

but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 143487681) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Namebut-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID143487681
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Namebut-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCC.[H]/N=C/N(C(=O)c1cc2c(N(C)C)cc(CC)nc2s1)/C(C)=C/C=C
InChIInChI=1S/C18H22N4OS.C4H8/c1-6-8-12(3)22(11-19)18(23)16-10-14-15(21(4)5)9-13(7-2)20-17(14)24-16;1-3-4-2/h6,8-11,19H,1,7H2,2-5H3;3H,1,4H2,2H3/b12-8+,19-11+;
InChIKeyKONMRRGMZDNVAS-CRVKQQKCSA-N
XLogP5.65
TPSA60.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(E)-but-2-en-2-yl]-4-[2-(dimethylamino)ethylamino]-N-methanimidoylthieno[2,3-b]pyridine-2-carboxamide
CID 143160569
4-(dimethylamino)thieno[2,3-b]pyridine-2-carbaldehyde;4,4-dimethylpent-1-ene;ethane;N-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143159819
4-(dimethylamino)-N-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 143159947
N-(2-bromoprop-2-enyl)-2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 47438451
1-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-3-pyridinyl]ethanone
CID 170568826
3-oxopentan-2-yl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 71883303
N-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 121479827
4-amino-2-(dimethylamino)-N-methyl-N-pent-4-enyl-1,3-thiazole-5-carboxamide
CID 116673980
N-[3-[(2-ethylquinolin-4-yl)-methylamino]propyl]acetamide
CID 133401980
ethane;N'-methyl-N-[(2Z,5Z)-5-methylhepta-2,5-dienyl]-N-[2-[4-[methyl(prop-2-enyl)amino]thieno[2,3-b]pyridin-2-yl]-2-oxoethyl]methanimidamide
CID 143160020
N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 89299996
6-ethyl-N,N,4-trimethylpyridin-2-amine
CID 58328000

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 143487681) is but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide is C=CCC.[H]/N=C/N(C(=O)c1cc2c(N(C)C)cc(CC)nc2s1)/C(C)=C/C=C.
What is the InChIKey of but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KONMRRGMZDNVAS-CRVKQQKCSA-N. The full InChI is InChI=1S/C18H22N4OS.C4H8/c1-6-8-12(3)22(11-19)18(23)16-10-14-15(21(4)5)9-13(7-2)20-17(14)24-16;1-3-4-2/h6,8-11,19H,1,7H2,2-5H3;3H,1,4H2,2H3/b12-8+,19-11+;.
What are the key properties of but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-(dimethylamino)-6-ethyl-N-methanimidoyl-N-[(2E)-penta-2,4-dien-2-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143487681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).