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

C25H36N4OS — CID 143160020

IUPACethane;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
SMILESC=CCN(C)c1ccnc2sc(C(=O)CN(/C=N/C)C/C=C\C/C(C)=C\C)cc12.CC
InChIInChI=1S/C23H30N4OS.C2H6/c1-6-13-26(5)20-11-12-25-23-19(20)15-22(29-23)21(28)16-27(17-24-4)14-9-8-10-18(3)7-2;1-2/h6-9,11-12,15,17H,1,10,13-14,16H2,2-5H3;1-2H3/b9-8-,18-7-,24-17+;
InChIKeyHIIMRXXPSBHGSR-PMOBRRBMSA-N
MW440.66 g/mol
LogP6.00
Rot. Bonds11

About 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

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 (PubChem CID 143160020) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID143160020
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC Nameethane;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
SMILESC=CCN(C)c1ccnc2sc(C(=O)CN(/C=N/C)C/C=C\C/C(C)=C\C)cc12.CC
InChIInChI=1S/C23H30N4OS.C2H6/c1-6-13-26(5)20-11-12-25-23-19(20)15-22(29-23)21(28)16-27(17-24-4)14-9-8-10-18(3)7-2;1-2/h6-9,11-12,15,17H,1,10,13-14,16H2,2-5H3;1-2H3/b9-8-,18-7-,24-17+;
InChIKeyHIIMRXXPSBHGSR-PMOBRRBMSA-N
XLogP6.00
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C)c1ccnc2sc(C(=O)CN(/C=N/C)C/C=C\C/C(C)=C\C)cc12.CC.
What is the InChIKey of 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?
The InChIKey is HIIMRXXPSBHGSR-PMOBRRBMSA-N. The full InChI is InChI=1S/C23H30N4OS.C2H6/c1-6-13-26(5)20-11-12-25-23-19(20)15-22(29-23)21(28)16-27(17-24-4)14-9-8-10-18(3)7-2;1-2/h6-9,11-12,15,17H,1,10,13-14,16H2,2-5H3;1-2H3/b9-8-,18-7-,24-17+;.
What are the key properties of 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?
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 has a molecular weight of 440.66 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143160020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).