methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H22N4O4S — CID 26144540

IUPACmethyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccsc3)cnc2n1Cc1ccco1
InChIInChI=1S/C26H22N4O4S/c1-33-26(32)23-22(29-25(31)18-6-3-2-4-7-18)21-12-19(27-13-17-9-11-35-16-17)14-28-24(21)30(23)15-20-8-5-10-34-20/h2-12,14,16,27H,13,15H2,1H3,(H,29,31)
InChIKeyPTBWONNQARVWAV-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.39
Rot. Bonds8

About methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26144540) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26144540
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Namemethyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccsc3)cnc2n1Cc1ccco1
InChIInChI=1S/C26H22N4O4S/c1-33-26(32)23-22(29-25(31)18-6-3-2-4-7-18)21-12-19(27-13-17-9-11-35-16-17)14-28-24(21)30(23)15-20-8-5-10-34-20/h2-12,14,16,27H,13,15H2,1H3,(H,29,31)
InChIKeyPTBWONNQARVWAV-UHFFFAOYSA-N
XLogP5.39
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

2-amino-6-(furan-2-yl)-N-(thiophen-2-ylmethyl)-9H-purine-9-carboxamide
CID 10291002
6-(Furan-2-yl)-9-[(4-methylsulfonylphenyl)methyl]purin-2-amine
CID 44449655
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 646123
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
N-[(Furan-2-YL)methyl]-4-[(2-{[(4-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]benzamide
CID 16020878
2-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3-[methyl(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 46948440
N-[2-(2-methoxyethoxy)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155537065
N-methyl-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155547142
6-(2-Furyl)-3-(3-thienyl)imidazo [1,2-a]pyrazine
CID 117769709
Furan-2-carboxylic acid {4-[4-((R)-pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-yl}-amide
CID 89596378
5-{[(Furan-2-YL)methyl][(3-methylthiophen-2-YL)methyl]amino}-2-methanesulfonyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 16014774
methyl 3-(2-furoylamino)-5-[(1-isopropyl-4-piperidinyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137057

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26144540) is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccsc3)cnc2n1Cc1ccco1.
What is the InChIKey of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PTBWONNQARVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-26(32)23-22(29-25(31)18-6-3-2-4-7-18)21-12-19(27-13-17-9-11-35-16-17)14-28-24(21)30(23)15-20-8-5-10-34-20/h2-12,14,16,27H,13,15H2,1H3,(H,29,31).
What are the key properties of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(thiophen-3-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26144540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).