methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

C21H21N3O3S2 — CID 42167209

IUPACmethyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESC=CCN(CC=C)Cc1ccc2c(NC(=O)c3ccsc3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H21N3O3S2/c1-4-9-24(10-5-2)12-15-6-7-16-17(23-19(25)14-8-11-28-13-14)18(21(26)27-3)29-20(16)22-15/h4-8,11,13H,1-2,9-10,12H2,3H3,(H,23,25)
InChIKeyCSNPRRWTQJBNQQ-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.57
Rot. Bonds9

About methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42167209) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42167209
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Namemethyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESC=CCN(CC=C)Cc1ccc2c(NC(=O)c3ccsc3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H21N3O3S2/c1-4-9-24(10-5-2)12-15-6-7-16-17(23-19(25)14-8-11-28-13-14)18(21(26)27-3)29-20(16)22-15/h4-8,11,13H,1-2,9-10,12H2,3H3,(H,23,25)
InChIKeyCSNPRRWTQJBNQQ-UHFFFAOYSA-N
XLogP4.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 42277720
methyl 3-(furan-3-carbonylamino)-6-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 42278322
methyl 3-benzamido-6-[[cyclohexyl(methyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 42167640
methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 26342293
methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489106
methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 74800361
methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 45168467
methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 45207808
methyl 3-(cyclopropanecarbonylamino)-6-[[methyl-[(1R)-1-thiophen-2-ylethyl]amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 42484353
methyl 6-[[benzyl(methyl)amino]methyl]-3-[(1-phenylcyclopropanecarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 25290706
methyl 3-[(2-chlorobenzoyl)amino]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 42277969
methyl 3-[(4-fluorobenzoyl)amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
CID 45196650

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 42167209) is methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is C=CCN(CC=C)Cc1ccc2c(NC(=O)c3ccsc3)c(C(=O)OC)sc2n1.
What is the InChIKey of methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is CSNPRRWTQJBNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-4-9-24(10-5-2)12-15-6-7-16-17(23-19(25)14-8-11-28-13-14)18(21(26)27-3)29-20(16)22-15/h4-8,11,13H,1-2,9-10,12H2,3H3,(H,23,25).
What are the key properties of methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis(prop-2-enyl)amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42167209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).