4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

C20H20BrN3O3S — CID 10411997

IUPAC4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\CCCO)Nc1c(C(=O)O)sc2nc(C)cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C20H20BrN3O3S/c1-11-10-15(13-4-6-14(21)7-5-13)16-17(24-12(2)22-8-3-9-25)18(20(26)27)28-19(16)23-11/h4-7,10,25H,3,8-9H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyJQFHUSJULZMXCH-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.95
Rot. Bonds6

About 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 10411997) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID10411997
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESC/C(=N\CCCO)Nc1c(C(=O)O)sc2nc(C)cc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C20H20BrN3O3S/c1-11-10-15(13-4-6-14(21)7-5-13)16-17(24-12(2)22-8-3-9-25)18(20(26)27)28-19(16)23-11/h4-7,10,25H,3,8-9H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyJQFHUSJULZMXCH-UHFFFAOYSA-N
XLogP4.95
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
CID 10413634
4-(4-fluorophenyl)-6-(furan-2-yl)-3-[[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylic acid
CID 11743899
3-amino-4-(4-bromophenyl)-N,N-diethyl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 14510427
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583
4-(4-bromophenyl)-N,N-diethyl-6-methyl-3-(morpholin-4-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxamide
CID 110193624
propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
CID 10028926
3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carbohydrazide
CID 10640367
3-amino-6-methyl-N-(3-methylphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 1178305
ethyl 3-[[2-(4-methylphenoxy)acetyl]amino]-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
CID 171980571
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 171108660
[3-amino-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridin-2-yl]-phenylmethanone
CID 144756269

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid (CID 10411997) is 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid is C/C(=N\CCCO)Nc1c(C(=O)O)sc2nc(C)cc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is JQFHUSJULZMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-11-10-15(13-4-6-14(21)7-5-13)16-17(24-12(2)22-8-3-9-25)18(20(26)27)28-19(16)23-11/h4-7,10,25H,3,8-9H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid?
4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 462.37 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 10411997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).