4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid

C22H18BrN3O4S — CID 10413634

IUPAC4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\CCO)Nc1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C22H18BrN3O4S/c1-12(24-8-9-27)25-19-18-15(13-4-6-14(23)7-5-13)11-16(17-3-2-10-30-17)26-21(18)31-20(19)22(28)29/h2-7,10-11,27H,8-9H2,1H3,(H,24,25)(H,28,29)
InChIKeyMKYNOQUSGCWOMI-UHFFFAOYSA-N
MW500.37 g/mol
LogP5.51
Rot. Bonds6

About 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid

4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 10413634) has the molecular formula C22H18BrN3O4S and a molecular weight of 500.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID10413634
Molecular FormulaC22H18BrN3O4S
Molecular Weight500.37 g/mol
Exact Mass499.02
IUPAC Name4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\CCO)Nc1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C22H18BrN3O4S/c1-12(24-8-9-27)25-19-18-15(13-4-6-14(23)7-5-13)11-16(17-3-2-10-30-17)26-21(18)31-20(19)22(28)29/h2-7,10-11,27H,8-9H2,1H3,(H,24,25)(H,28,29)
InChIKeyMKYNOQUSGCWOMI-UHFFFAOYSA-N
XLogP5.51
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
CID 11743899
4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10411997
N-[4-(4-chlorophenyl)-6-(furan-2-yl)-2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]acetamide
CID 11754873
4-(4-fluorophenyl)-6-(furan-2-yl)-3-(1-piperidin-1-ylethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 10004597
3-amino-4-(4-chlorophenyl)-6-(furan-2-yl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 14510431
3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide
CID 1261605
3-amino-6-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 5016303
3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 683021
3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19517359
4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 171108660
6-(difluoromethyl)-3-[[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19518801
6-(difluoromethyl)-4-(furan-2-yl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19517057

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid (CID 10413634) is 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid is C/C(=N\CCO)Nc1c(C(=O)O)sc2nc(-c3ccco3)cc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is MKYNOQUSGCWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4S/c1-12(24-8-9-27)25-19-18-15(13-4-6-14(23)7-5-13)11-16(17-3-2-10-30-17)26-21(18)31-20(19)22(28)29/h2-7,10-11,27H,8-9H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid?
4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 500.37 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 10413634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).