5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

C27H34N3O4S- — CID 71065817

IUPAC5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
SMILESCCCCCCCN(Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)[O-]
InChIInChI=1S/C27H35N3O4S/c1-4-5-6-7-8-15-30(35(32)33)17-23-21(19-13-14-19)16-22-24(26(31)28-3)25(34-27(22)29-23)20-11-9-18(2)10-12-20/h9-12,16,19H,4-8,13-15,17H2,1-3H3,(H,28,31)(H,32,33)/p-1
InChIKeyPPCONFFTPFOZOJ-UHFFFAOYSA-M
MW496.65 g/mol
LogP5.61
Rot. Bonds12

About 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (PubChem CID 71065817) has the molecular formula C27H34N3O4S- and a molecular weight of 496.65 g/mol. Its IUPAC name is 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
PubChem CID71065817
Molecular FormulaC27H34N3O4S-
Molecular Weight496.65 g/mol
Exact Mass496.23
IUPAC Name5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
SMILESCCCCCCCN(Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)[O-]
InChIInChI=1S/C27H35N3O4S/c1-4-5-6-7-8-15-30(35(32)33)17-23-21(19-13-14-19)16-22-24(26(31)28-3)25(34-27(22)29-23)20-11-9-18(2)10-12-20/h9-12,16,19H,4-8,13-15,17H2,1-3H3,(H,28,31)(H,32,33)/p-1
InChIKeyPPCONFFTPFOZOJ-UHFFFAOYSA-M
XLogP5.61
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-(4-ethylphenyl)-6-[[hexyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472615
5-cyclopropyl-6-[[hexyl(sulfino)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065812
6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 123173472
6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 66664044
6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663905
5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 77160025
6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663403
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
CID 71065839
5-cyclopropyl-N-methyl-2-(4-methylphenyl)-6-(nonylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 122472652
5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid
CID 77160029
6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 122472649
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663483

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?
The IUPAC name of 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (CID 71065817) is 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.
What is the SMILES notation for 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?
The canonical SMILES for 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is CCCCCCCN(Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)[O-].
What is the InChIKey of 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?
The InChIKey is PPCONFFTPFOZOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N3O4S/c1-4-5-6-7-8-15-30(35(32)33)17-23-21(19-13-14-19)16-22-24(26(31)28-3)25(34-27(22)29-23)20-11-9-18(2)10-12-20/h9-12,16,19H,4-8,13-15,17H2,1-3H3,(H,28,31)(H,32,33)/p-1.
What are the key properties of 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?
5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine has a molecular weight of 496.65 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is sourced from PubChem (CID 71065817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).